1-(2,5-dimethoxyphenyl)ethan-1-amine

• ChemBase ID: 13023
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1(c(ccc(c1)OC)OC)C(N)C
• Canonical SMILES: COc1ccc(c(c1)C(N)C)OC
• InChI: InChI=1S/C10H15NO2/c1-7(11)9-6-8(12-2)4-5-10(9)13-3/h4-7H,11H2,1-3H3
• InChIKey: ZWYIVRRLANGKDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 1-(2,5-dimethoxyphenyl)ethanamine
• Synonyms: 1-(2,5-Dimethoxy-phenyl)-ethylamine

Database IDs

• CAS Number: 35253-26-0
• MDL Number: MFCD02656663
• PubChem SID: 160976330
• PubChem CID: 3145904

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7315111
• LogD (pH = 7.4): -0.5006567
• Log P: 1.2002467
• Molar Refractivity: 51.8766 cm^3
• Polarizability: 20.566431 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false