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

• ChemBase ID: 59206
• Molecular Formular: C17H16ClN3O
• Molecular Mass: 313.78144
• Monoisotopic Mass: 313.09818983
• SMILES: c1ccc2c(c1)c(nc(n2)CCl)NCc1ccccc1OC
• Canonical SMILES: ClCc1nc(NCc2ccccc2OC)c2c(n1)cccc2
• InChI: InChI=1S/C17H16ClN3O/c1-22-15-9-5-2-6-12(15)11-19-17-13-7-3-4-8-14(13)20-16(10-18)21-17/h2-9H,10-11H2,1H3,(H,19,20,21)
• InChIKey: TWGSDCOCTZEWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
• IUPAC Traditional name: 2-(chloromethyl)-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
• Synonyms: 2-(Chloromethyl)-N-(2-methoxybenzyl)quinazolin-4-amine

Database IDs

• MDL Number: MFCD18064582
• PubChem SID: 162063969
• PubChem CID: 51342185

CALCULATED PROPERTIES

• Acid pKa: 18.273466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2224197
• LogD (pH = 7.4): 4.232501
• Log P: 4.2326307
• Molar Refractivity: 89.7612 cm^3
• Polarizability: 34.79475 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false