1,3,3,5-tetramethyl-2,3,4,5-tetrahydro-1H-2-benzazepine hydrochloride

• ChemBase ID: 189278
• Molecular Formular: C14H22ClN
• Molecular Mass: 239.78418
• Monoisotopic Mass: 239.14407739
• SMILES: N1C(c2c(C(CC1(C)C)C)cccc2)C.Cl
• Canonical SMILES: CC1NC(C)(C)CC(c2c1cccc2)C.Cl
• InChI: InChI=1S/C14H21N.ClH/c1-10-9-14(3,4)15-11(2)13-8-6-5-7-12(10)13;/h5-8,10-11,15H,9H2,1-4H3;1H
• InChIKey: KLKPPQSXIYLOCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3,5-tetramethyl-2,3,4,5-tetrahydro-1H-2-benzazepine hydrochloride
• IUPAC Traditional name: 1,3,3,5-tetramethyl-1,2,4,5-tetrahydro-2-benzazepine hydrochloride

Database IDs

• PubChem SID: 164245188
• PubChem CID: 6602974

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.19415694
• LogD (pH = 7.4): 0.83919543
• Log P: 3.4167976
• Molar Refractivity: 65.241 cm^3
• Polarizability: 25.848131 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 (3:2)
• Classification: Derivatives & analogs of Natural Compounds