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

• ChemBase ID: 270833
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1(c(ccc(c1)OC)OC)[C@@H](N)C
• Canonical SMILES: COc1ccc(c(c1)[C@@H](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/t7-/m0/s1
• InChIKey: ZWYIVRRLANGKDU-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06761832
• PubChem SID: 164326743
• PubChem CID: 376093

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

Physical Property

• Hydrophobicity(logP): 1.411

Product Information

• Purity: 95%