3-phenylbutan-1-amine

• ChemBase ID: 62014
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: c1(C(CCN)C)ccccc1
• Canonical SMILES: NCCC(c1ccccc1)C
• InChI: InChI=1S/C10H15N/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3
• InChIKey: HJMCIHLESAJJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylbutan-1-amine
• IUPAC Traditional name: 3-phenylbutan-1-amine
• Synonyms: (3-phenylbutyl)amine; 3-phenylbutan-1-amine; 3-Phenyl-butylamine

Database IDs

• CAS Number: 38135-56-7
• MDL Number: MFCD07786703
• PubChem SID: 162027753
• PubChem CID: 3015962

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9004879
• LogD (pH = 7.4): -0.37264422
• Log P: 2.1192632
• Molar Refractivity: 48.436 cm^3
• Polarizability: 19.211622 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.211

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%