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

• ChemBase ID: 125400
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: c1ccc(C)cc1CC(C)N
• Canonical SMILES: CC(Cc1cccc(c1)C)N
• InChI: InChI=1S/C10H15N/c1-8-4-3-5-10(6-8)7-9(2)11/h3-6,9H,7,11H2,1-2H3
• InChIKey: KCTJOEASAHXBBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 77083-25-1
• PubChem SID: 162219750
• PubChem CID: 115806
• Chemspider ID: 103570
• Wikipedia Title: 3-Methylamphetamine

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.70150775
• LogD (pH = 7.4): -0.16102804
• Log P: 2.3176718
• Molar Refractivity: 48.7464 cm^3
• Polarizability: 19.129192 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2