[(2,4-dichlorophenyl)(pyridin-3-yl)methyl](methyl)amine

• ChemBase ID: 274778
• Molecular Formular: C13H12Cl2N2
• Molecular Mass: 267.15378
• Monoisotopic Mass: 266.03775375
• SMILES: c1(c(cc(cc1)Cl)Cl)C(c1cnccc1)NC
• Canonical SMILES: CNC(c1ccc(cc1Cl)Cl)c1cccnc1
• InChI: InChI=1S/C13H12Cl2N2/c1-16-13(9-3-2-6-17-8-9)11-5-4-10(14)7-12(11)15/h2-8,13,16H,1H3
• InChIKey: HEDJEUMBKXDANM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,4-dichlorophenyl)(pyridin-3-yl)methyl](methyl)amine
• IUPAC Traditional name: [(2,4-dichlorophenyl)(pyridin-3-yl)methyl](methyl)amine
• Synonyms: [(2,4-dichlorophenyl)(pyridin-3-yl)methyl](methyl)amine

Database IDs

• MDL Number: MFCD13328274
• PubChem SID: 164330688
• PubChem CID: 54593363

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0009046
• LogD (pH = 7.4): 2.7214105
• Log P: 3.3062518
• Molar Refractivity: 71.0415 cm^3
• Polarizability: 27.957993 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.787

Product Information

• Purity: 95%