2-methyl-2-(4-methylphenyl)propan-1-amine

• ChemBase ID: 31663
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: C(c1ccc(cc1)C)(CN)(C)C
• Canonical SMILES: NCC(c1ccc(cc1)C)(C)C
• InChI: InChI=1S/C11H17N/c1-9-4-6-10(7-5-9)11(2,3)8-12/h4-7H,8,12H2,1-3H3
• InChIKey: QTFRWGMKUZJXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(4-methylphenyl)propan-1-amine
• IUPAC Traditional name: 2-methyl-2-(4-methylphenyl)propan-1-amine
• Synonyms: 2-Methyl-2-p-tolyl-propylamine; 2-methyl-2-(4-methylphenyl)propan-1-amine

Database IDs

• MDL Number: MFCD11052146
• PubChem SID: 160994970
• PubChem CID: 13676065

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3456702
• LogD (pH = 7.4): 0.5785037
• Log P: 2.6440706
• Molar Refractivity: 53.1973 cm^3
• Polarizability: 20.974304 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%