3-(2,4-dimethylphenyl)propan-1-amine

• ChemBase ID: 249625
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: c1(c(ccc(c1)C)CCCN)C
• Canonical SMILES: NCCCc1ccc(cc1C)C
• InChI: InChI=1S/C11H17N/c1-9-5-6-11(4-3-7-12)10(2)8-9/h5-6,8H,3-4,7,12H2,1-2H3
• InChIKey: VSZZXNDMAVSNDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethylphenyl)propan-1-amine
• IUPAC Traditional name: 3-(2,4-dimethylphenyl)propan-1-amine
• Synonyms: 3-(2,4-dimethylphenyl)propan-1-amine

Database IDs

• MDL Number: MFCD07312762
• PubChem SID: 164305535
• PubChem CID: 4962541

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.16090243
• LogD (pH = 7.4): 0.361558
• Log P: 2.859087
• Molar Refractivity: 53.9698 cm^3
• Polarizability: 20.894604 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.76

Product Information

• Purity: 95%