2-(2-methoxy-5-methylphenyl)ethan-1-amine

• ChemBase ID: 249956
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(c(ccc(c1)C)OC)CCN
• Canonical SMILES: NCCc1cc(C)ccc1OC
• InChI: InChI=1S/C10H15NO/c1-8-3-4-10(12-2)9(7-8)5-6-11/h3-4,7H,5-6,11H2,1-2H3
• InChIKey: SMZOUWXMTYCWNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-5-methylphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2-methoxy-5-methylphenyl)ethanamine
• Synonyms: 2-(2-methoxy-5-methylphenyl)ethanamine

Database IDs

• CAS Number: 46035-71-6
• MDL Number: MFCD07329996
• PubChem SID: 164305866
• PubChem CID: 4962813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2621365
• LogD (pH = 7.4): -0.4988091
• Log P: 1.7434256
• Molar Refractivity: 50.7908 cm^3
• Polarizability: 19.756828 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.851

Product Information

• Purity: 95%