N-Benzylethylenediamine (HCID 77801)

Overview

a metabolite of N-benzylpiperazine; has nootropic and anxiogenic activities; structure in first source

Names & identifiers

Preferred name: N-Benzylethylenediamine
IUPAC: N'-benzylethane-1,2-diamine
English name: N-Benzylethylenediamine
Molecular formula: C9H14N2
Molecular weight: 150.22

Names & synonyms

N-Benzylethylenediamine4152-09-41,2-Ethanediamine, N-(phenylmethyl)-6SY1AQX8QSNSC-18480DTXSID9063322BEDA compoundRefChem:829235DTXCID4039940223-984-5N1-Benzylethane-1,2-diamine(2-aminoethyl)(benzyl)amine

Show more names

N-BenzylethylenediamMonobenzylethylendiamine2-aminoethyl-(benzyl)amineN-Benzylethylenediamine,99%N-BENZYL-ETHANE-1,2-DIAMINE

Ethylenediamine, N-benzyl-N-BenzylethanediamineN'-benzylethane-1,2-diamineN-(2-aminoethyl)-N-benzylamineN-benzylethane-1,2-diamineMFCD000418962-BenzylaminoethylamineN-Benzyl-1,2-ethanediamine

Database identifiers

CAS: 4152-09-4
PubChem CID: 77801
DTXSID: DTXSID9063322
UNII: 6SY1AQX8QS
EC Number: 223-984-5
Nikkaji: J37.740F

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 38.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 11
Formal charge: 0
Complexity: 87.6

Physicochemical properties

Boiling point: 162 °C/20 · 162 °C/20 mmHg (lit.)
Density: 1 g/mL · 1 g/mL at 25 °C (lit.)
refractive index: 1.54 · 1.5400
Flash point: 95 °C · 95°C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: clear liquid
pka: 9.27 · 9.27±0.10(Predicted)
color: Colorless to Light yellow
Water Solubility: negligible
BRN: 907505 · 907505
InChI: InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2
InChIKey: ACYBVNYNIZTUIL-UHFFFAOYSA-N
SMILES: C(NCC1=CC=CC=C1)CN
CAS DataBase Reference: 4152 · 4152-09-4(CAS DataBase Reference)
FDA UNII: 6 SY1AQX8QS · 6SY1AQX8QS
NIST Chemistry Reference: 1 · 1,2-Ethanediamine, n-(phenylmethyl)-(4152-09-4)
EPA Substance Registry System: 1 · 1,2-Ethanediamine, N-(phenylmethyl)- (4152-09-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 23 · 23-26-36/37/39-45
RIDADR: 2735 · 2735
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29335990 · 29335990
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B
REACH Registrations: Active
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (60.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 176 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 27-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29958

N-benzylethylenediamine: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (60.8%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: 2735
hs_code: 29335990
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 23-26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
REACH Registrations: Active
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,2-Ethanediamine, N1-(phenylmethyl)-: ACTIVE

Applications · 2 items

UsesN-Benzylethylenediamine may be used for the synthesis of N-benzyl-N,N′,N′-tris(tert-butyloxycarbonylmethyl)ethylenediamine and 3-benzyl-2-(phenyl-2-sulfonate)-2-imidazoline tetraheptylammonium salt.

General DescriptionN-Benzylethylenediamine participates in the one-pot synthesis of N,N,N′-trisubstituted guanidines. It undergoes condensation with dibenzoylmethane (1,3-diphenyl-1,3-propanedione) in stoichiometric ratio 1:1 to afford the corresponding Schiff monobase.