1-(3-methylphenyl)ethan-1-amine

• ChemBase ID: 26847
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: c1(cc(ccc1)C)C(N)C
• Canonical SMILES: Cc1cccc(c1)C(N)C
• InChI: InChI=1S/C9H13N/c1-7-4-3-5-9(6-7)8(2)10/h3-6,8H,10H2,1-2H3
• InChIKey: HIJMHAFOUAKOMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)ethan-1-amine
• IUPAC Traditional name: 1-(3-methylphenyl)ethanamine
• Synonyms: 1-(3-Methylphenyl)ethanamine

Database IDs

• CAS Number: 70138-19-1
• MDL Number: MFCD05215233
• PubChem SID: 160990154
• PubChem CID: 4027798

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9798743
• LogD (pH = 7.4): -0.26066512
• Log P: 2.0290108
• Molar Refractivity: 43.9914 cm^3
• Polarizability: 17.36113 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false