3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-amine

• ChemBase ID: 181375
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: C1(C2C1Cc1c2c(nc(n1)N)C)(C)C
• Canonical SMILES: Nc1nc(C)c2c(n1)CC1C2C1(C)C
• InChI: InChI=1S/C11H15N3/c1-5-8-7(14-10(12)13-5)4-6-9(8)11(6,2)3/h6,9H,4H2,1-3H3,(H2,12,13,14)
• InChIKey: FJUHTAMFHRJTAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.0^2,^4]deca-1(10),6,8-trien-8-amine
• IUPAC Traditional name: 3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.0^2,^4]deca-1(10),6,8-trien-8-amine

Database IDs

• PubChem SID: 164237285
• PubChem CID: 3738136

CALCULATED PROPERTIES

• Acid pKa: 17.506117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0856298
• LogD (pH = 7.4): 1.1642739
• Log P: 1.165377
• Molar Refractivity: 56.1353 cm^3
• Polarizability: 20.874226 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds