[2-(aminomethyl)butyl]benzene

• ChemBase ID: 308692
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: C(c1ccccc1)C(CN)CC
• Canonical SMILES: CCC(Cc1ccccc1)CN
• InChI: InChI=1S/C11H17N/c1-2-10(9-12)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9,12H2,1H3
• InChIKey: GGYONGNXNLXRAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(aminomethyl)butyl]benzene
• IUPAC Traditional name: [2-(aminomethyl)butyl]benzene
• Synonyms: (2-benzylbutyl)amine

Database IDs

• CAS Number: 1017145-79-7
• MDL Number: MFCD09894586

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.37864304
• LogD (pH = 7.4): 0.13370177
• Log P: 2.6417856
• Molar Refractivity: 52.96 cm^3
• Polarizability: 21.059267 Å^3
• Polar Surface Area: 26.02 Å^2