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

• ChemBase ID: 121413
• Molecular Formular: C17H26ClN
• Molecular Mass: 279.84804
• Monoisotopic Mass: 279.17537752
• SMILES: C1(c2c(CNC3(C1)CCCCC3)cccc2)(C)C.Cl
• Canonical SMILES: CC1(C)CC2(CCCCC2)NCc2c1cccc2.Cl
• InChI: InChI=1S/C17H25N.ClH/c1-16(2)13-17(10-6-3-7-11-17)18-12-14-8-4-5-9-15(14)16;/h4-5,8-9,18H,3,6-7,10-13H2,1-2H3;1H
• InChIKey: BEFRTYVCDLRNPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane] hydrochloride
• IUPAC Traditional name: 5,5-dimethyl-2,4-dihydro-1H-spiro[2-benzazepine-3,1'-cyclohexane] hydrochloride
• Synonyms: 5,5-dimethyl-1,2,4,5-tetrahydrospiro[benzo[c]azepine-3,1'-cyclohexane] hydrochloride

Database IDs

• PubChem SID: 162215766
• PubChem CID: 44784788

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0961149
• LogD (pH = 7.4): 1.5918155
• Log P: 4.326157
• Molar Refractivity: 77.1441 cm^3
• Polarizability: 30.644264 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds