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

• ChemBase ID: 278629
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(c(ccc(c1)CCN)C)OC
• Canonical SMILES: NCCc1ccc(c(c1)OC)C
• InChI: InChI=1S/C10H15NO/c1-8-3-4-9(5-6-11)7-10(8)12-2/h3-4,7H,5-6,11H2,1-2H3
• InChIKey: PXSYKFKOKXYQRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxy-4-methylphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-methoxy-4-methylphenyl)ethanamine
• Synonyms: 2-(3-methoxy-4-methylphenyl)ethan-1-amine; 2-(3-Methoxy-4-Methylphenyl)ethanaMine

Database IDs

• MDL Number: MFCD06212748
• PubChem SID: 164334539
• PubChem CID: 13015320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2664361
• LogD (pH = 7.4): -0.56117725
• Log P: 1.7434256
• Molar Refractivity: 50.7908 cm^3
• Polarizability: 19.757114 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.851

Product Information

• Purity: 95%; 97%