2-N-[2-(2-methoxyphenyl)ethyl]quinazoline-2,4-diamine hydrochloride

• ChemBase ID: 224839
• Molecular Formular: C17H19ClN4O
• Molecular Mass: 330.81196
• Monoisotopic Mass: 330.12473893
• SMILES: n1c(c2c(nc1NCCc1c(OC)cccc1)cccc2)N.Cl
• Canonical SMILES: COc1ccccc1CCNc1nc(N)c2c(n1)cccc2.Cl
• InChI: InChI=1S/C17H18N4O.ClH/c1-22-15-9-5-2-6-12(15)10-11-19-17-20-14-8-4-3-7-13(14)16(18)21-17;/h2-9H,10-11H2,1H3,(H3,18,19,20,21);1H
• InChIKey: BFRCBNRJYCZXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-[2-(2-methoxyphenyl)ethyl]quinazoline-2,4-diamine hydrochloride
• IUPAC Traditional name: 2-N-[2-(2-methoxyphenyl)ethyl]quinazoline-2,4-diamine hydrochloride

Database IDs

• PubChem SID: 164280749
• PubChem CID: 52994401

CALCULATED PROPERTIES

• Acid pKa: 16.061724
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9657404
• LogD (pH = 7.4): 3.0963106
• Log P: 3.1976213
• Molar Refractivity: 89.785 cm^3
• Polarizability: 34.05865 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds