[(2-chlorophenyl)methylidene][3-(dimethylamino)propyl]amine

• ChemBase ID: 81035
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: N(=C\c1ccccc1Cl)/CCCN(C)C
• Canonical SMILES: CN(CCC/N=C/c1ccccc1Cl)C
• InChI: InChI=1S/C12H17ClN2/c1-15(2)9-5-8-14-10-11-6-3-4-7-12(11)13/h3-4,6-7,10H,5,8-9H2,1-2H3
• InChIKey: IDICIXMXBBLHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methylidene][3-(dimethylamino)propyl]amine
• IUPAC Traditional name: [(2-chlorophenyl)methylidene][3-(dimethylamino)propyl]amine
• Synonyms: N~1~-[(2-Chlorophenyl)methylene]-N~3~,N~3~-dimethylpropane-1,3-diamine

Database IDs

• MDL Number: MFCD01566120
• PubChem SID: 162068154
• PubChem CID: 2776874

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.044964
• LogD (pH = 7.4): 0.441026
• Log P: 2.6047347
• Molar Refractivity: 67.2851 cm^3
• Polarizability: 25.495333 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true