7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine hydrochloride

• ChemBase ID: 270035
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: c12c(ccc(c1)OC)CNCCC2.Cl
• Canonical SMILES: COc1ccc2c(c1)CCCNC2.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-13-11-5-4-10-8-12-6-2-3-9(10)7-11;/h4-5,7,12H,2-3,6,8H2,1H3;1H
• InChIKey: NTELMXWTMUCAEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine hydrochloride
• IUPAC Traditional name: 7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine hydrochloride
• Synonyms: 7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine hydrochloride

Database IDs

• MDL Number: MFCD17167196
• PubChem SID: 164325945
• PubChem CID: 12234844

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3404788
• LogD (pH = 7.4): -0.41697297
• Log P: 1.8583806
• Molar Refractivity: 53.6798 cm^3
• Polarizability: 20.940342 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.923

Product Information

• Purity: 95%