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

• ChemBase ID: 188623
• Molecular Formular: C17H26ClN
• Molecular Mass: 279.84804
• Monoisotopic Mass: 279.17537752
• SMILES: N1[C@@]2(CC(c3c(C1)cccc3)C)CCC(CC2)C.Cl
• Canonical SMILES: CC1CC[C@]2(CC1)NCc1c(C(C2)C)cccc1.Cl
• InChI: InChI=1S/C17H25N.ClH/c1-13-7-9-17(10-8-13)11-14(2)16-6-4-3-5-15(16)12-18-17;/h3-6,13-14,18H,7-12H2,1-2H3;1H/t13?,14?,17-
• InChIKey: HYJOAUASVJWKIS-YJRHZGJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4',5-dimethyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane] hydrochloride
• IUPAC Traditional name: 4',5-dimethyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane] hydrochloride

Database IDs

• PubChem SID: 164244533
• PubChem CID: 52993616

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.083633
• LogD (pH = 7.4): 1.5923989
• Log P: 4.3131294
• Molar Refractivity: 77.2176 cm^3
• Polarizability: 30.645138 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Isomers & Conformers
• Classification: Rare Derivatives of Natural Compounds