4-{5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl}aniline

• ChemBase ID: 122489
• Molecular Formular: C16H23N3
• Molecular Mass: 257.37392
• Monoisotopic Mass: 257.18919775
• SMILES: N12C(N3CC(C2)(CC(C1)(C3)C)C)c1ccc(N)cc1
• Canonical SMILES: CC12CN3CC(C2)(CN(C1)C3c1ccc(cc1)N)C
• InChI: InChI=1S/C16H23N3/c1-15-7-16(2)10-18(8-15)14(19(9-15)11-16)12-3-5-13(17)6-4-12/h3-6,14H,7-11,17H2,1-2H3
• InChIKey: GMMVLPKDBUKAAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl}aniline
• IUPAC Traditional name: 4-{5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl}aniline
• Synonyms: 4-((1R,3S,5r,7r)-5,7-dimethyl-1,3-diazaadamantan-2-yl)aniline

Database IDs

• PubChem SID: 162216842
• PubChem CID: 16394963

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97474265
• LogD (pH = 7.4): 2.1562157
• Log P: 2.2421646
• Molar Refractivity: 78.966 cm^3
• Polarizability: 30.77241 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true