(2-{[2-(3,4-dichlorophenyl)ethyl](methyl)amino}ethyl)dimethylamine

• ChemBase ID: 126047
• Molecular Formular: C13H20Cl2N2
• Molecular Mass: 275.2173
• Monoisotopic Mass: 274.10035401
• SMILES: Clc1ccc(CCN(C)CCN(C)C)cc1Cl
• Canonical SMILES: CN(CCc1ccc(c(c1)Cl)Cl)CCN(C)C
• InChI: InChI=1S/C13H20Cl2N2/c1-16(2)8-9-17(3)7-6-11-4-5-12(14)13(15)10-11/h4-5,10H,6-9H2,1-3H3
• InChIKey: MGVRNMUKTZOQOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[2-(3,4-dichlorophenyl)ethyl](methyl)amino}ethyl)dimethylamine
• IUPAC Traditional name: (2-{[2-(3,4-dichlorophenyl)ethyl](methyl)amino}ethyl)dimethylamine
• Synonyms: BD-1047

Database IDs

• CAS Number: 138356-20-4
• PubChem SID: 162220388
• PubChem CID: 188914
• CHEMBL: 143360
• Chemspider ID: 164154
• Wikipedia Title: BD-1047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.14587198
• LogD (pH = 7.4): 1.4755652
• Log P: 3.4300377
• Molar Refractivity: 76.9844 cm^3
• Polarizability: 29.94687 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true