methyl[1-(4-methylphenyl)butan-2-yl]amine

• ChemBase ID: 283193
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: c1(CC(NC)CC)ccc(cc1)C
• Canonical SMILES: CCC(Cc1ccc(cc1)C)NC
• InChI: InChI=1S/C12H19N/c1-4-12(13-3)9-11-7-5-10(2)6-8-11/h5-8,12-13H,4,9H2,1-3H3
• InChIKey: KBSOMARSARDZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[1-(4-methylphenyl)butan-2-yl]amine
• IUPAC Traditional name: methyl[1-(4-methylphenyl)butan-2-yl]amine
• Synonyms: methyl[1-(4-methylphenyl)butan-2-yl]amine

Database IDs

• MDL Number: MFCD12154524
• PubChem SID: 180668724
• PubChem CID: 54595663

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.49142835
• Log P: 3.2727747
• Molar Refractivity: 58.045 cm^3
• Polarizability: 22.822845 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.04096848

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.916

Product Information

• Purity: 95%