2-(2-chloro-3,4-dimethoxyphenyl)ethan-1-amine

• ChemBase ID: 281671
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: c1(c(c(ccc1OC)CCN)Cl)OC
• Canonical SMILES: NCCc1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C10H14ClNO2/c1-13-8-4-3-7(5-6-12)9(11)10(8)14-2/h3-4H,5-6,12H2,1-2H3
• InChIKey: YTKGUKHQYUHYTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-3,4-dimethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2-chloro-3,4-dimethoxyphenyl)ethanamine
• Synonyms: 2-(2-chloro-3,4-dimethoxyphenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD07787483
• PubChem SID: 180667202
• PubChem CID: 3017752

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3291719
• LogD (pH = 7.4): -0.56568563
• Log P: 1.6763777
• Molar Refractivity: 57.0176 cm^3
• Polarizability: 22.395206 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.645

Product Information

• Purity: 95%