3-methyl-3-phenylbutan-1-amine

• ChemBase ID: 263383
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: C(c1ccccc1)(CCN)(C)C
• Canonical SMILES: NCCC(c1ccccc1)(C)C
• InChI: InChI=1S/C11H17N/c1-11(2,8-9-12)10-6-4-3-5-7-10/h3-7H,8-9,12H2,1-2H3
• InChIKey: QNJUGTYCIJYNTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09837275
• PubChem SID: 164319293
• PubChem CID: 12241886

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6001972
• LogD (pH = 7.4): -0.06692002
• Log P: 2.4193103
• Molar Refractivity: 52.9111 cm^3
• Polarizability: 21.057692 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.61

Product Information

• Purity: 95%