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

• ChemBase ID: 189226
• Molecular Formular: C17H26ClN
• Molecular Mass: 279.84804
• Monoisotopic Mass: 279.17537752
• SMILES: N1C(c2c(C(CC31CCCCC3)C)cccc2)C.Cl
• Canonical SMILES: CC1NC2(CCCCC2)CC(c2c1cccc2)C.Cl
• InChI: InChI=1S/C17H25N.ClH/c1-13-12-17(10-6-3-7-11-17)18-14(2)16-9-5-4-8-15(13)16;/h4-5,8-9,13-14,18H,3,6-7,10-12H2,1-2H3;1H
• InChIKey: MXBZDVGRFKFXJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245136
• PubChem CID: 16495473

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2110088
• LogD (pH = 7.4): 1.6649711
• Log P: 4.442685
• Molar Refractivity: 77.0878 cm^3
• Polarizability: 30.644697 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: 2 Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds