[(2,6-dichlorophenyl)methylidene][3-(dimethylamino)propyl]amine

• ChemBase ID: 81076
• Molecular Formular: C12H16Cl2N2
• Molecular Mass: 259.17484
• Monoisotopic Mass: 258.06905388
• SMILES: N(=C\c1c(cccc1Cl)Cl)/CCCN(C)C
• Canonical SMILES: CN(CCC/N=C/c1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C12H16Cl2N2/c1-16(2)8-4-7-15-9-10-11(13)5-3-6-12(10)14/h3,5-6,9H,4,7-8H2,1-2H3
• InChIKey: XZYAUEHGTZLNMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,6-dichlorophenyl)methylidene][3-(dimethylamino)propyl]amine
• IUPAC Traditional name: [(2,6-dichlorophenyl)methylidene][3-(dimethylamino)propyl]amine
• Synonyms: N~1~-[(2,6-Dichlorophenyl)methylene]-N~3~,N~3~-dimethylpropane-1,3-diamine

Database IDs

• MDL Number: MFCD01569959
• PubChem SID: 162068195
• PubChem CID: 2776910

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.21948941
• LogD (pH = 7.4): 1.0491973
• Log P: 3.2087793
• Molar Refractivity: 72.0899 cm^3
• Polarizability: 27.37173 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true