2,2-dimethyl-1-(3-methylphenyl)propan-1-amine

• ChemBase ID: 235143
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: c1(C(C(C)(C)C)N)cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(C(C)(C)C)N
• InChI: InChI=1S/C12H19N/c1-9-6-5-7-10(8-9)11(13)12(2,3)4/h5-8,11H,13H2,1-4H3
• InChIKey: YNRFBIYHHSTFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12154111
• PubChem SID: 164291053
• PubChem CID: 60820356

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.29971012
• LogD (pH = 7.4): 1.1793435
• Log P: 3.2945068
• Molar Refractivity: 57.3851 cm^3
• Polarizability: 22.901863 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.229

Product Information

• Purity: 95%