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

• ChemBase ID: 188749
• Molecular Formular: C13H20ClN
• Molecular Mass: 225.7576
• Monoisotopic Mass: 225.12842733
• SMILES: N1C(CC(c2c(C1)cccc2)C)(C)C.Cl
• Canonical SMILES: CC1CC(C)(C)NCc2c1cccc2.Cl
• InChI: InChI=1S/C13H19N.ClH/c1-10-8-13(2,3)14-9-11-6-4-5-7-12(10)11;/h4-7,10,14H,8-9H2,1-3H3;1H
• InChIKey: NRGQDARZRLZWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244659
• PubChem CID: 6603677

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.21829294
• LogD (pH = 7.4): 0.491135
• Log P: 3.0002227
• Molar Refractivity: 60.8222 cm^3
• Polarizability: 24.001532 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