N,N-dimethyl-2-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-amine

• ChemBase ID: 129325
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: c12c3CC(Cc2c[nH]c1ccc3)N(C)C
• Canonical SMILES: CN(C1Cc2cccc3c2c(C1)c[nH]3)C
• InChI: InChI=1S/C13H16N2/c1-15(2)11-6-9-4-3-5-12-13(9)10(7-11)8-14-12/h3-5,8,11,14H,6-7H2,1-2H3
• InChIKey: BQOANWOQEHVATQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),3,8(12),9-tetraen-6-amine
• IUPAC Traditional name: N,N-dimethyl-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),3,8(12),9-tetraen-6-amine
• Synonyms: RU-28306

Database IDs

• CAS Number: 73625-11-3
• PubChem SID: 162223619
• PubChem CID: 194528
• Wikipedia Title: RU-28306

CALCULATED PROPERTIES

• Acid pKa: 17.408007
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0358493
• LogD (pH = 7.4): 0.03148178
• Log P: 2.4017212
• Molar Refractivity: 63.422 cm^3
• Polarizability: 25.477365 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true