2-methyl-2-(3-methylphenyl)propan-1-amine

• ChemBase ID: 265420
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: c1(C(CN)(C)C)cc(ccc1)C
• Canonical SMILES: NCC(c1cccc(c1)C)(C)C
• InChI: InChI=1S/C11H17N/c1-9-5-4-6-10(7-9)11(2,3)8-12/h4-7H,8,12H2,1-3H3
• InChIKey: QOIWNUGQGPTFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(3-methylphenyl)propan-1-amine
• IUPAC Traditional name: 2-methyl-2-(3-methylphenyl)propan-1-amine
• Synonyms: 2-methyl-2-(3-methylphenyl)propan-1-amine

Database IDs

• MDL Number: MFCD11898927
• PubChem SID: 164321330
• PubChem CID: 47002400

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.34425098
• LogD (pH = 7.4): 0.5915451
• Log P: 2.6440706
• Molar Refractivity: 53.1973 cm^3
• Polarizability: 20.97461 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.73

Product Information

• Purity: 95%