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

• ChemBase ID: 122756
• Molecular Formular: C17H25N3
• Molecular Mass: 271.4005
• Monoisotopic Mass: 271.20484782
• SMILES: C1(N2CC3(CN1CC(C2)(C3)C)C)(c1cc(N)ccc1)C
• Canonical SMILES: Nc1cccc(c1)C1(C)N2CC3(CN1CC(C2)(C3)C)C
• InChI: InChI=1S/C17H25N3/c1-15-8-16(2)11-19(9-15)17(3,20(10-15)12-16)13-5-4-6-14(18)7-13/h4-7H,8-12,18H2,1-3H3
• InChIKey: QRPWWLRYBHEEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217109
• PubChem CID: 17598282

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8880332
• LogD (pH = 7.4): 2.3171785
• Log P: 2.4902272
• Molar Refractivity: 83.9878 cm^3
• Polarizability: 32.618015 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true