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

• ChemBase ID: 122623
• Molecular Formular: C19H29N3
• Molecular Mass: 299.45366
• Monoisotopic Mass: 299.23614794
• SMILES: C12(C(C3(CN(C(N(C1)C3)c1ccc(cc1)C(C)C)C2)C)N)C
• Canonical SMILES: CC(c1ccc(cc1)C1N2CC3(CN1CC(C2)(C3N)C)C)C
• InChI: InChI=1S/C19H29N3/c1-13(2)14-5-7-15(8-6-14)16-21-9-18(3)10-22(16)12-19(4,11-21)17(18)20/h5-8,13,16-17H,9-12,20H2,1-4H3
• InChIKey: SZLHPXCMDYPSPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216976
• PubChem CID: 17571602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11520361
• LogD (pH = 7.4): 0.8048185
• Log P: 3.1343143
• Molar Refractivity: 91.4754 cm^3
• Polarizability: 36.629684 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true