2-(4-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine

• ChemBase ID: 122624
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: C12(C(C3(CN(C(N(C1)C3)c1ccc(cc1)OC)C2)C)N)C
• Canonical SMILES: COc1ccc(cc1)C1N2CC3(CN1CC(C2)(C3N)C)C
• InChI: InChI=1S/C17H25N3O/c1-16-8-19-10-17(2,15(16)18)11-20(9-16)14(19)12-4-6-13(21-3)7-5-12/h4-7,14-15H,8-11,18H2,1-3H3
• InChIKey: PMIFDJNHYVOVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-amine
• IUPAC Traditional name: 2-(4-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-amine
• Synonyms: (1R,2S,3S,5R,6S,7S)-2-(4-methoxyphenyl)-5,7-dimethyl-1,3-diazaadamantan-6-amine

Database IDs

• PubChem SID: 162216977
• PubChem CID: 17571603

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3944075
• LogD (pH = 7.4): -0.595377
• Log P: 1.7316338
• Molar Refractivity: 83.7478 cm^3
• Polarizability: 33.66309 Å^3
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true