3-methyl-1-phenylbutan-1-amine

• ChemBase ID: 69113
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: NC(CC(C)C)c1ccccc1
• Canonical SMILES: NC(c1ccccc1)CC(C)C
• InChI: InChI=1S/C11H17N/c1-9(2)8-11(12)10-6-4-3-5-7-10/h3-7,9,11H,8,12H2,1-2H3
• InChIKey: ZTLDKBMTEANJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenylbutan-1-amine
• IUPAC Traditional name: 3-methyl-1-phenylbutan-1-amine
• Synonyms: 3-methyl-1-phenylbutan-1-amine; 3-Methyl-1-phenylbutylamine

Database IDs

• CAS Number: 42290-97-1
• MDL Number: MFCD06385605
• PubChem SID: 162034842
• PubChem CID: 4961833

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.23831366
• LogD (pH = 7.4): 0.492951
• Log P: 2.7696993
• Molar Refractivity: 52.6238 cm^3
• Polarizability: 21.137396 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.86

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%