1-(3,4-dimethylphenyl)propan-1-amine

• ChemBase ID: 26797
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: c1c(ccc(c1C)C)C(N)CC
• Canonical SMILES: CCC(c1ccc(c(c1)C)C)N
• InChI: InChI=1S/C11H17N/c1-4-11(12)10-6-5-8(2)9(3)7-10/h5-7,11H,4,12H2,1-3H3
• InChIKey: WCTLOIPMQALXLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)propan-1-amine
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)propan-1-amine
• Synonyms: 1-(3,4-Dimethylphenyl)propan-1-amine; 1-(3,4-dimethylphenyl)-1-propanamine

Database IDs

• CAS Number: 473732-70-6
• MDL Number: MFCD06739389
• PubChem SID: 160990104
• PubChem CID: 16640646

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.052441515
• LogD (pH = 7.4): 0.71719986
• Log P: 3.0649545
• Molar Refractivity: 53.5566 cm^3
• Polarizability: 20.972578 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false