2-(4-Benzylpiperazin-1-yl)ethan-1-amine

HCID 2735331CAS 4553-21-3

Substructure search Find similar structures

Basic information

Standard SMILES: NCCN1CCN(Cc2ccccc2)CC1
InChIKey: CXEJMFLWEVKOGS-UHFFFAOYSA-N
Molecular formula: C13H21N3
Average molar mass: 219.33 g/mol
Monoisotopic mass: 219.17354767

Names & identifiers

Preferred name: 2-(4-Benzylpiperazin-1-yl)ethan-1-amine
IUPAC: 2-(4-benzylpiperazin-1-yl)ethanamine
English name: 1-(2-Aminoethyl)-4-benzylpiperazine
Molecular formula: C13H21N3
Molecular weight: 219.33

Names & synonyms

2-(4-Benzylpiperazin-1-Yl)Ethan-1-AmineRefChem:456817670-338-74553-21-32-(4-benzylpiperazin-1-yl)ethanamine1-(2-aminoethyl)-4-benzylpiperazine1-(2-Aminoethyl)-4-benzyl piperazineMFCD008310972-(4-benzylpiperazino)ethan-1-amine2-(4-Benzylpiperazin-1-yl)ethylamine1-(2-Aminoethyl)-4-benzyl-piperazine2-[4-benzylpiperazinyl]ethylamine

Show more names

AKOS BB-6126Compound Fr13326BUTTPARK 27\04-784-Benzyl-1-piperazineethanamine1-(AMINOEHTYL)-4-BENZYLPIPERAZINE1-(2-Aminoethyl)-4-benzyl-piperaz-(2-AMINOETHYL)-4-BENZYLPIPERAZINE4-Benzyl-1-piperazineethanamine 3HCl

2-(4-benzyl-1-piperazinyl)ethanamine1-Piperazineethanamine,4-(phenylmethyl)-2-(4-benzyl-piperazin-1-yl)-ethylamineSCHEMBL2494894-benzylpiperazin-1ylethylamineorb3170060SCHEMBL39403084-benzylpiperazin-1 ylethylamine

Database identifiers

CAS: 4553-21-3
PubChem CID: 2735331
DTXSID: DTXSID90370683
EC Number: 670-338-7

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 32.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 182

Physicochemical properties

Melting point: 247 ℃ · 247℃
Boiling point: 118 °C · 118 °C
Density: 1.053 · 1.053±0.06 g/cm3 (20 ºC 760 Torr)
pka: 10.11 · 10.11±0.10(Predicted)
Sensitive: Air Sensitive
CAS DataBase Reference: 4553 · 4553-21-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-36/37/39-37-24/25-23
RIDADR: 2735 · UN2735
Hazard Note: Irritant
HazardClass: 8 · 8
HS Code: 29339900 · 29339900
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

Safety data

ridadr: UN2735
hs_code: 29339900
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39-37-24/25-23
hazard_class: 8
Hazard statements: H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a