2-(3-aminophenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 122341
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: C12(C(C3(CN(C(N(C3)C1)c1cc(N)ccc1)C2)C)O)C
• Canonical SMILES: Nc1cccc(c1)C1N2CC3(CN1CC(C2)(C3O)C)C
• InChI: InChI=1S/C16H23N3O/c1-15-7-18-9-16(2,14(15)20)10-19(8-15)13(18)11-4-3-5-12(17)6-11/h3-6,13-14,20H,7-10,17H2,1-2H3
• InChIKey: KVTOSJNCPZJIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: 2-(3-aminophenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• Synonyms: (1R,2S,3S,5R,6S,7S)-2-(3-aminophenyl)-5,7-dimethyl-1,3-diazaadamantan-6-ol

Database IDs

• PubChem SID: 162216694
• PubChem CID: 16394877

CALCULATED PROPERTIES

• Acid pKa: 14.169678
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34035337
• LogD (pH = 7.4): 1.1372244
• Log P: 1.1672609
• Molar Refractivity: 80.3275 cm^3
• Polarizability: 31.368765 Å^3
• Polar Surface Area: 52.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true