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

• ChemBase ID: 188826
• Molecular Formular: C15H24ClN
• Molecular Mass: 253.81076
• Monoisotopic Mass: 253.15972745
• SMILES: N1C(c2c(C(CC1(C)C)(C)C)cccc2)C.Cl
• Canonical SMILES: CC1NC(C)(C)CC(c2c1cccc2)(C)C.Cl
• InChI: InChI=1S/C15H23N.ClH/c1-11-12-8-6-7-9-13(12)14(2,3)10-15(4,5)16-11;/h6-9,11,16H,10H2,1-5H3;1H
• InChIKey: CUTPZJPDHYCJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244736
• PubChem CID: 16495474

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.49401695
• LogD (pH = 7.4): 1.135878
• Log P: 3.7168448
• Molar Refractivity: 69.7161 cm^3
• Polarizability: 27.694296 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