butyl(1-phenylethyl)amine

• ChemBase ID: 108030
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: CCCCNC(C)c1ccccc1
• Canonical SMILES: CCCCNC(c1ccccc1)C
• InChI: InChI=1S/C12H19N/c1-3-4-10-13-11(2)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10H2,1-2H3
• InChIKey: SHHMVRIBSOJMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl(1-phenylethyl)amine
• IUPAC Traditional name: benzylamine, N-butyl-α-methyl-
• Synonyms: n-BUTYL-α-METHYLBENZYLAMINE

Database IDs

• CAS Number: 5412-64-6
• EC Number: 226-495-5
• PubChem SID: 162095065
• PubChem CID: 21518

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.05249875
• LogD (pH = 7.4): 0.7464163
• Log P: 3.2720687
• Molar Refractivity: 57.5984 cm^3
• Polarizability: 22.984324 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DP2100000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22-27
• Safety Statements: S:36/37/39