Basic information
- CAS
17480-69-2- Standard SMILES
C[C@H](NCc1ccccc1)c1ccccc1- InChIKey
ZYZHMSJNPCYUTB-ZDUSSCGKSA-N- Molecular formula
- C15H17N
- Average molar mass
- 211.3 g/mol
- Monoisotopic mass
- 211.13609954
Names & identifiers
- Preferred name
- (S)-(-)-N-Benzyl-1-phenylethylamine
- IUPAC
- (1S)-N-benzyl-1-phenylethanamine
- English name
- (S)-(-)-N-Benzyl-1-phenylethylamine
- Molecular formula
- C15H17N
- Molecular weight
- 211.3
Names & synonyms
17480-69-2(S)-(-)-N-Benzyl-1-phenylethylamineDTXSID90361450RefChem:407718(-)-n-benzyl-1-phenylethylamineDTXCID60312499605-736-1S-(-)-N-Benzyl-1-phenylethylamine(S)-(-)-N-Benzyl-alpha-methylbenzylamine(S)-N-benzyl-1-phenylethanamine(1S)-N-benzyl-1-phenylethanamineMFCD00066325
Show more names
(-)-α-Methyl-dibenzylaMinN-Benzyl-1-phenylethanamineS-Benzyl-α-methylbenzylamine(S)-N-Benzyl-α-phenethylamine)-N-Benzyl-α-MethylbenzylaMineBenzyl[(S)-α-methylbenzyl]amine
(1S)-N-Benzyl-1-phenyl-ethanamine(S)-N-benzyl-alpha-methylbenzylamine(s)-n-benzyl-1-phenylethylaminebenzyl[(1S)-1-phenylethyl]amine(R)-(+)-N-Benzyl-alpha-methylbenzylamine(S)-N-benzyl-1-phenylethan-1-amine(S)-(-)-N-Benzyl-|A-methylbenzylamineSCHEMBL774613
Database identifiers
- CAS
17480-69-2- PubChem CID
- 1268085
- DTXSID
DTXSID90361450- EC Number
- 605-736-1
- Nikkaji
- J1.005.042A
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 178
Physicochemical properties
- Boiling point
- 171 °C15 · 171 °C15 mm Hg(lit.)
- alpha
- -39 · -39 º (neat)
- Density
- 1.01 g/mL · 1.01 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.563(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- Liquid
- pka
- 8.79 · 8.79±0.19(Predicted)
- color
- Clear colorless to yellow
- Specific Gravity
- 1.01 · 1.01
- optical activity
- 19 · [α]19/D 40°, neat
- Sensitive
- Air Sensitive
- BRN
- 3650264 · 3650264
- InChI
- 1S/C15H17N/c1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3/t13-/m0/s1
- InChIKey
- ZYZHMSJNPCYUTB-ZDUSSCGKSA-N
- SMILES
- C[C@H](NCc1ccccc1)c2ccccc2
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.8%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 2735
- hs_code
- 29214990
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36-37/39
- hazard_class
- 8
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses(S)-()-N-Benzyl-α-methylbenzylamine can be used:In one of the key synthetic steps for the preparation of a cardioprotective drug named CP-060S.To prepare (1S,2S,3S,5R)-tert-butyl 3-[benzyl((S)-1-phenylethyl)amino]-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylate, an intermediate used to synthesize pinane-based β- and γ-amino acids.To prepare urea derivatives as potent antimicrobial agents.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工
Related reactions
21 records
Compound notes
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