1-(3-methoxyphenyl)ethan-1-amine

• ChemBase ID: 26202
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1(cc(OC)ccc1)C(N)C
• Canonical SMILES: COc1cccc(c1)C(N)C
• InChI: InChI=1S/C9H13NO/c1-7(10)8-4-3-5-9(6-8)11-2/h3-7H,10H2,1-2H3
• InChIKey: CJWGCBRQAHCVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 1-(3-methoxyphenyl)ethanamine
• Synonyms: 1-(3-Methoxyphenyl)ethanamine; 1-(3-methoxyphenyl)ethan-1-amine

Database IDs

• CAS Number: 62409-13-6
• MDL Number: MFCD00673998
• PubChem SID: 160989509
• PubChem CID: 4612058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.643558
• LogD (pH = 7.4): -0.83194155
• Log P: 1.357918
• Molar Refractivity: 45.4134 cm^3
• Polarizability: 18.066322 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.322

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%