9-[2-(benzylamino)ethyl]-9H-purin-6-amine

• ChemBase ID: 195039
• Molecular Formular: C14H16N6
• Molecular Mass: 268.31704
• Monoisotopic Mass: 268.14364454
• SMILES: c12ncn(c1ncnc2N)CCNCc1ccccc1
• Canonical SMILES: Nc1ncnc2c1ncn2CCNCc1ccccc1
• InChI: InChI=1S/C14H16N6/c15-13-12-14(18-9-17-13)20(10-19-12)7-6-16-8-11-4-2-1-3-5-11/h1-5,9-10,16H,6-8H2,(H2,15,17,18)
• InChIKey: SCSURRDSNJCDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(benzylamino)ethyl]-9H-purin-6-amine
• IUPAC Traditional name: 9-[2-(benzylamino)ethyl]purin-6-amine

Database IDs

• PubChem SID: 164250949
• PubChem CID: 1798640

CALCULATED PROPERTIES

• Acid pKa: 18.589855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2323916
• LogD (pH = 7.4): -0.8355865
• Log P: 1.0527331
• Molar Refractivity: 78.833 cm^3
• Polarizability: 29.902752 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds