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

• ChemBase ID: 121497
• Molecular Formular: C14H22ClN
• Molecular Mass: 239.78418
• Monoisotopic Mass: 239.14407739
• SMILES: C1(c2c(CNC(C1)(C)C)cccc2)(C)C.Cl
• Canonical SMILES: CC1(C)NCc2c(C(C1)(C)C)cccc2.Cl
• InChI: InChI=1S/C14H21N.ClH/c1-13(2)10-14(3,4)15-9-11-7-5-6-8-12(11)13;/h5-8,15H,9-10H2,1-4H3;1H
• InChIKey: RTPPNCMQCLGTBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,5,5-tetramethyl-2,3,4,5-tetrahydro-1H-2-benzazepine hydrochloride
• IUPAC Traditional name: 3,3,5,5-tetramethyl-2,4-dihydro-1H-2-benzazepine hydrochloride
• Synonyms: 3,3,5,5-tetramethyl-2,3,4,5-tetrahydro-1H-benzo[c]azepine hydrochloride

Database IDs

• PubChem SID: 162215850
• PubChem CID: 51051847

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.081481904
• LogD (pH = 7.4): 0.7869612
• Log P: 3.3002698
• Molar Refractivity: 65.2973 cm^3
• Polarizability: 25.847696 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