2-(4-methoxy-3-methylphenyl)ethan-1-amine

• ChemBase ID: 18542
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(c(ccc(c1)CCN)OC)C
• Canonical SMILES: NCCc1ccc(c(c1)C)OC
• InChI: InChI=1S/C10H15NO/c1-8-7-9(5-6-11)3-4-10(8)12-2/h3-4,7H,5-6,11H2,1-2H3
• InChIKey: NBFFCNUWKJZAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-3-methylphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methoxy-3-methylphenyl)ethanamine
• Synonyms: 2-(4-Methoxy-3-methyl-phenyl)-ethylamine

Database IDs

• CAS Number: 18149-08-1
• MDL Number: MFCD06212661
• PubChem SID: 160981849
• PubChem CID: 6484660

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2680895
• LogD (pH = 7.4): -0.58760697
• Log P: 1.7434256
• Molar Refractivity: 50.7908 cm^3
• Polarizability: 19.756807 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false