2-N-[2-(3,4-dimethoxyphenyl)ethyl]quinazoline-2,4-diamine hydrochloride

• ChemBase ID: 224485
• Molecular Formular: C18H21ClN4O2
• Molecular Mass: 360.83794
• Monoisotopic Mass: 360.13530361
• SMILES: n1c(c2c(nc1NCCc1cc(c(cc1)OC)OC)cccc2)N.Cl
• Canonical SMILES: COc1cc(CCNc2nc(N)c3c(n2)cccc3)ccc1OC.Cl
• InChI: InChI=1S/C18H20N4O2.ClH/c1-23-15-8-7-12(11-16(15)24-2)9-10-20-18-21-14-6-4-3-5-13(14)17(19)22-18;/h3-8,11H,9-10H2,1-2H3,(H3,19,20,21,22);1H
• InChIKey: RJJJSMRRCRNNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-[2-(3,4-dimethoxyphenyl)ethyl]quinazoline-2,4-diamine hydrochloride
• IUPAC Traditional name: 2-N-[2-(3,4-dimethoxyphenyl)ethyl]quinazoline-2,4-diamine hydrochloride

Database IDs

• PubChem SID: 164280395
• PubChem CID: 52994295

CALCULATED PROPERTIES

• Acid pKa: 16.06642
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8080583
• LogD (pH = 7.4): 2.938636
• Log P: 3.0399501
• Molar Refractivity: 96.2482 cm^3
• Polarizability: 36.558525 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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