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

• ChemBase ID: 18884
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1c(ccc(c1OC)OC)C(N)C
• Canonical SMILES: COc1cc(ccc1OC)C(N)C
• InChI: InChI=1S/C10H15NO2/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-7H,11H2,1-3H3
• InChIKey: OEPFPKVWOOSTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50919-08-9
• MDL Number: MFCD00561923
• PubChem SID: 160982191
• PubChem CID: 3159243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8010305
• LogD (pH = 7.4): -0.98720926
• Log P: 1.2002467
• Molar Refractivity: 51.8766 cm^3
• Polarizability: 20.568651 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.061

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%