2,2-dimethyl-1-(2-methylphenyl)propan-1-amine

• ChemBase ID: 235155
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: c1(C(C(C)(C)C)N)c(C)cccc1
• Canonical SMILES: Cc1ccccc1C(C(C)(C)C)N
• InChI: InChI=1S/C12H19N/c1-9-7-5-6-8-10(9)11(13)12(2,3)4/h5-8,11H,13H2,1-4H3
• InChIKey: LEOJYNQFZGBWMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-(2-methylphenyl)propan-1-amine
• IUPAC Traditional name: 2,2-dimethyl-1-(2-methylphenyl)propan-1-amine
• Synonyms: 2,2-dimethyl-1-(2-methylphenyl)propan-1-amine

Database IDs

• MDL Number: MFCD12154116
• PubChem SID: 164291065
• PubChem CID: 60820527

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3020463
• LogD (pH = 7.4): 1.2029054
• Log P: 3.2945068
• Molar Refractivity: 57.3851 cm^3
• Polarizability: 22.902124 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.179

Product Information

• Purity: 95%