1-(3,4-dichlorophenyl)propan-2-amine

• ChemBase ID: 125348
• Molecular Formular: C9H11Cl2N
• Molecular Mass: 204.09634
• Monoisotopic Mass: 203.02685472
• SMILES: Clc1ccc(CC(N)C)cc1Cl
• Canonical SMILES: CC(Cc1ccc(c(c1)Cl)Cl)N
• InChI: InChI=1S/C9H11Cl2N/c1-6(12)4-7-2-3-8(10)9(11)5-7/h2-3,5-6H,4,12H2,1H3
• InChIKey: PUFDZMUCDFIRQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)propan-2-amine
• IUPAC Traditional name: 3,4-dichloroamphetamine
• Synonyms: 3,4-Dichloroamphetamine

Database IDs

• CAS Number: 4806-87-5
• PubChem SID: 162219698
• PubChem CID: 17535
• CHEMBL: 48888
• Chemspider ID: 16580
• Wikipedia Title: 3,4-Dichloroamphetamine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.0056826165
• LogD (pH = 7.4): 0.55925405
• Log P: 3.0123398
• Molar Refractivity: 53.3148 cm^3
• Polarizability: 21.060904 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true