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

• ChemBase ID: 125227
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: Clc1cc(OC)c(cc1OC)CC(N)C
• Canonical SMILES: COc1cc(Cl)c(cc1CC(N)C)OC
• InChI: InChI=1S/C11H16ClNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
• InChIKey: ACRITBNCBMTINK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2,5-dimethoxyphenyl)propan-2-amine
• IUPAC Traditional name: 1-(4-chloro-2,5-dimethoxyphenyl)propan-2-amine
• Synonyms: 2,5-dimethoxy-4-chloroamphetamine; 2,5-Dimethoxy-4-chloroamphetamine; 1-(4-Chloro-2,5-dimethoxyphenyl)propan-2-amine

Database IDs

• CAS Number: 123431-31-2
• MDL Number: MFCD12964184
• PubChem SID: 162219577
• PubChem CID: 542036
• CHEMBL: 8100
• Chemspider ID: 472008
• Wikipedia Title: 2,5-Dimethoxy-4-chloroamphetamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.92220676
• LogD (pH = 7.4): -0.30236703
• Log P: 2.0929527
• Molar Refractivity: 61.4364 cm^3
• Polarizability: 24.227516 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Class A (UK); Schedule III (Canada); Unscheduled (Australia); Unscheduled (US)

Product Information

• Purity: 95+%