5-methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane]

• ChemBase ID: 118929
• Molecular Formular: C16H23N
• Molecular Mass: 229.36052
• Monoisotopic Mass: 229.18304974
• SMILES: N1C2(CC(c3c(C1)cccc3)C)CCCCC2
• Canonical SMILES: CC1CC2(CCCCC2)NCc2c1cccc2
• InChI: InChI=1S/C16H23N/c1-13-11-16(9-5-2-6-10-16)17-12-14-7-3-4-8-15(13)14/h3-4,7-8,13,17H,2,5-6,9-12H2,1H3
• InChIKey: LRJMQASJCMVYKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane]
• IUPAC Traditional name: 5-methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane]
• Synonyms: 5-methyl-1,2,4,5-tetrahydrospiro[benzo[c]azepine-3,1'-cyclohexane]

Database IDs

• PubChem SID: 162107359
• PubChem CID: 3148804

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.3048068
• Log P: 4.02611
• Molar Refractivity: 72.669 cm^3
• Polarizability: 28.79814 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7965905