2-(chloromethyl)-N-[(3-chlorophenyl)methyl]quinazolin-4-amine

• ChemBase ID: 59204
• Molecular Formular: C16H13Cl2N3
• Molecular Mass: 318.20052
• Monoisotopic Mass: 317.04865279
• SMILES: c1ccc2c(c1)c(nc(n2)CCl)NCc1cc(ccc1)Cl
• Canonical SMILES: ClCc1nc(NCc2cccc(c2)Cl)c2c(n1)cccc2
• InChI: InChI=1S/C16H13Cl2N3/c17-9-15-20-14-7-2-1-6-13(14)16(21-15)19-10-11-4-3-5-12(18)8-11/h1-8H,9-10H2,(H,19,20,21)
• InChIKey: RHINTAFWLFIDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-N-[(3-chlorophenyl)methyl]quinazolin-4-amine
• IUPAC Traditional name: 2-(chloromethyl)-N-[(3-chlorophenyl)methyl]quinazolin-4-amine
• Synonyms: N-(3-Chlorobenzyl)-2-(chloromethyl)quinazolin-4-amine

Database IDs

• MDL Number: MFCD18064580
• PubChem SID: 162063967
• PubChem CID: 51342183

CALCULATED PROPERTIES

• Acid pKa: 18.436531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.982672
• LogD (pH = 7.4): 4.992773
• Log P: 4.992903
• Molar Refractivity: 88.1028 cm^3
• Polarizability: 34.13302 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false