4-[(5r,7r)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]aniline

• ChemBase ID: 219329
• Molecular Formular: C16H23N3
• Molecular Mass: 257.37392
• Monoisotopic Mass: 257.18919775
• SMILES: N12C(N3C[C@@](C2)(C[C@@](C1)(C3)C)C)c1ccc(N)cc1
• Canonical SMILES: C[C@]12CN3C[C@@](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/t14?,15-,16+
• InChIKey: GMMVLPKDBUKAAM-MQVJKMGUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275239
• 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

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds