N-Benzylphenethylamine

HCID 65055CAS 3647-71-0

Substructure search Find similar structures

Basic information

Standard SMILES: c1ccc(CCNCc2ccccc2)cc1
InChIKey: UPABQMWFWCMOFV-UHFFFAOYSA-N
Molecular formula: C15H17N
Average molar mass: 211.3 g/mol
Monoisotopic mass: 211.13609954

Overview

Benethamine is an aromatic amine that is 2-phenylethanamine in which one of the hydrogens attached to the amino group is substituted by a benzyl group.

Names & identifiers

Preferred name: N-Benzylphenethylamine
IUPAC: N-benzyl-2-phenylethanamine
English name: N-Benzyl-2-phenylethylamine
Molecular formula: C15H17N
Molecular weight: 211.3

Names & synonyms

N-Benzyl-2-phenylethanamineBenethamineN-Benzyl-2-phenethylamineN-BenzylphenethylamineBenzeneethanamine, N-(phenylmethyl)-N-(phenylmethyl)benzeneethanaminen-benzyl-1-phenethylamineN-phenethylbenzylamineN-BENZYLBENZENEETHANAMINE90J4SPI061EINECS 222-882-8NSC-62943

Show more names

N-benzyl-2-phenylethan-1-amineCBI-BB ZERO/001789TIMTEC-BB SBB000516BenzylphenethylaminePhenethylbenzylamineN-BENZYL-2-PHENETYLAMINE

CHEBI:52148DTXSID20189982NSC 62943NSC-162943RefChem:829279DTXCID80112473222-882-83647-71-0

Database identifiers

CAS: 3647-71-0
PubChem CID: 65055
DTXSID: DTXSID20189982
ChEMBL: CHEMBL1618762
ChEBI: CHEBI:52148
UNII: 90J4SPI061
EC Number: 222-882-8
Nikkaji: J150.076G

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 12 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 5
Heavy atoms: 16
Formal charge: 0
Complexity: 166

Physicochemical properties

Melting point: 61 · 61-64 °C
Boiling point: 327 · 327-328 °C750 mm Hg(lit.)
Density: 1.007 g/mL · 1.007 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.566(lit.)
Flash point: 230 °F · >230 °F
pka: 9.36 · 9.36±0.19(Predicted)
InChI: 1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2
InChIKey: UPABQMWFWCMOFV-UHFFFAOYSA-N
SMILES: C(Cc1ccccc1)NCc2ccccc2
CAS DataBase Reference: 3647 · 3647-71-0(CAS DataBase Reference)
FDA UNII: 90 J4SPI061 · 90J4SPI061
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 · P280-P302+P352-P304+P340-P305+P351+P338-P321-P362+P364
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HS Code: 2921490090 · 2921490090
Storage Class: 10 · 10 - Combustible liquids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (95.6%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 03-05-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/16726

Benzeneethanamine, N-(phenylmethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (95.6%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 2921490090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319-H335
REACH Registrations: Active
Precautionary statements: P280-P302+P352-P304+P340-P305+P351+P338-P321-P362+P364

Chemistry & industry

Applications

UsesN-Benzyl-2-phenethylamine has been used in synthesis of dithiocarbamates.

Upstream & downstream products

Upstream raw materials

Suppliers37 total

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

Syntechem Co.,Ltd[email protected]

上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

阿法埃莎（中国）化学有限公司400-6106006 · [email protected]

上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]

Additional notes

DefinitionChEBI: An aromatic amine that is 2-phenylethanamine in which one of the hydrogens attached to the amino group is substituted by a benzyl group.