[(3,4-dichlorophenyl)methyl][3-(dimethylamino)propyl]amine

• ChemBase ID: 263561
• Molecular Formular: C12H18Cl2N2
• Molecular Mass: 261.19072
• Monoisotopic Mass: 260.08470395
• SMILES: c1(c(ccc(c1)CNCCCN(C)C)Cl)Cl
• Canonical SMILES: CN(CCCNCc1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C12H18Cl2N2/c1-16(2)7-3-6-15-9-10-4-5-11(13)12(14)8-10/h4-5,8,15H,3,6-7,9H2,1-2H3
• InChIKey: FIGFDBVBDYLQFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dichlorophenyl)methyl][3-(dimethylamino)propyl]amine
• IUPAC Traditional name: [(3,4-dichlorophenyl)methyl][3-(dimethylamino)propyl]amine
• Synonyms: [(3,4-dichlorophenyl)methyl][3-(dimethylamino)propyl]amine

Database IDs

• MDL Number: MFCD07407834
• PubChem SID: 164319471
• PubChem CID: 4719657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4423506
• LogD (pH = 7.4): 0.017802222
• Log P: 2.8182883
• Molar Refractivity: 71.8001 cm^3
• Polarizability: 28.182932 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.481

Product Information

• Purity: 95%