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

• ChemBase ID: 17823
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: c1c(ccc(c1C)C)C(N)C
• Canonical SMILES: CC(c1ccc(c(c1)C)C)N
• InChI: InChI=1S/C10H15N/c1-7-4-5-10(9(3)11)6-8(7)2/h4-6,9H,11H2,1-3H3
• InChIKey: PMUVPGYHXWUERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)ethan-1-amine
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)ethanamine
• Synonyms: 1-(3,4-Dimethyl-phenyl)-ethylamine; 1-(3,4-dimethylphenyl)ethanamine; 1-(3,4-dimethylphenyl)ethan-1-amine

Database IDs

• CAS Number: 91251-29-5
• MDL Number: MFCD02177054
• PubChem SID: 160981130
• PubChem CID: 5086468

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.46835598
• LogD (pH = 7.4): 0.22320926
• Log P: 2.542432
• Molar Refractivity: 49.0326 cm^3
• Polarizability: 19.12562 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.351

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%