N-Benzylphenethylamine
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Basic information
- CAS
3647-71-0- 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 propertiesFilling in
- XLogP
- 3.2
- Topological polar surface area
- 12 Ų
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
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
Chemistry & industry
Applications
UsesN-Benzyl-2-phenethylamine has been used in synthesis of dithiocarbamates.
Upstream & downstream products
Upstream raw materials
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.
Related reactions
25 records
Compound notes
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