5,7-dimethyl-2-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine

• ChemBase ID: 122490
• Molecular Formular: C16H23N3
• Molecular Mass: 257.37392
• Monoisotopic Mass: 257.18919775
• SMILES: C12(C(C3(CN(C(N(C1)C3)c1ccccc1)C2)C)N)C
• Canonical SMILES: NC1C2(C)CN3CC1(C)CN(C2)C3c1ccccc1
• InChI: InChI=1S/C16H23N3/c1-15-8-18-10-16(2,14(15)17)11-19(9-15)13(18)12-6-4-3-5-7-12/h3-7,13-14H,8-11,17H2,1-2H3
• InChIKey: YWGYWZBYBCHDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216843
• PubChem CID: 16394964

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4025474
• LogD (pH = 7.4): -0.44121483
• Log P: 1.8893051
• Molar Refractivity: 77.2846 cm^3
• Polarizability: 31.172365 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true