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

• ChemBase ID: 121472
• Molecular Formular: C17H26ClN
• Molecular Mass: 279.84804
• Monoisotopic Mass: 279.17537752
• SMILES: N1C2(CC(c3c(C1)cccc3)C)CCCCCC2.Cl
• Canonical SMILES: CC1CC2(CCCCCC2)NCc2c1cccc2.Cl
• InChI: InChI=1S/C17H25N.ClH/c1-14-12-17(10-6-2-3-7-11-17)18-13-15-8-4-5-9-16(14)15;/h4-5,8-9,14,18H,2-3,6-7,10-13H2,1H3;1H
• InChIKey: UYCPHMQBJDUSOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cycloheptane] hydrochloride; (3S)-5-methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cycloheptane] hydrochloride
• IUPAC Traditional name: 5-methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cycloheptane] hydrochloride; (3S)-5-methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cycloheptane] hydrochloride
• Synonyms: 5-methyl-1,2,4,5-tetrahydrospiro[benzo[c]azepine-3,1'-cycloheptane] hydrochloride

Database IDs

• PubChem SID: 162215825
• PubChem CID: 16495476

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2389638
• LogD (pH = 7.4): 1.691887
• Log P: 4.470679
• Molar Refractivity: 77.27 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
• Classification: Rare Derivatives of Natural Compounds