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

• ChemBase ID: 265507
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: c1(c(CCCN)cccc1)C
• Canonical SMILES: NCCCc1ccccc1C
• InChI: InChI=1S/C10H15N/c1-9-5-2-3-6-10(9)7-4-8-11/h2-3,5-6H,4,7-8,11H2,1H3
• InChIKey: LUYOTDGHRZDHDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76293-74-8
• MDL Number: MFCD07374073
• PubChem SID: 164321417
• PubChem CID: 12564269

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6743238
• LogD (pH = 7.4): -0.15186338
• Log P: 2.3456655
• Molar Refractivity: 48.9286 cm^3
• Polarizability: 19.130093 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.261

Product Information

• Purity: 95%; 98%