2-(4-chloro-2,5-dimethoxyphenyl)ethan-1-amine

• ChemBase ID: 125310
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: COc1cc(CCN)c(cc1Cl)OC
• Canonical SMILES: NCCc1cc(OC)c(cc1OC)Cl
• InChI: InChI=1S/C10H14ClNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3
• InChIKey: CGKQFIWIPSIVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2,5-dimethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-chloro-2,5-dimethoxyphenyl)ethanamine
• Synonyms: 4-Chloro-2,5-dimethoxy-phenethylamine; 2C-C

Database IDs

• CAS Number: 88441-14-9
• PubChem SID: 162219660
• PubChem CID: 29979100
• CHEMBL: 124733
• Chemspider ID: 21106221
• Wikipedia Title: 2C-C

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3268828
• LogD (pH = 7.4): -0.5356332
• Log P: 1.6763777
• Molar Refractivity: 57.0176 cm^3
• Polarizability: 22.390972 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220–221 °C (hydrochloride)