7-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine dihydrochloride

• ChemBase ID: 290212
• Molecular Formular: C11H18Cl2N2
• Molecular Mass: 249.18002
• Monoisotopic Mass: 248.08470395
• SMILES: NC1c2cc(C)ccc2NCCC1.Cl.Cl
• Canonical SMILES: Cc1ccc2c(c1)C(N)CCCN2.Cl.Cl
• InChI: InChI=1S/C11H16N2.2ClH/c1-8-4-5-11-9(7-8)10(12)3-2-6-13-11;;/h4-5,7,10,13H,2-3,6,12H2,1H3;2*1H
• InChIKey: WYGJNKWTADLARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine dihydrochloride
• IUPAC Traditional name: 7-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine dihydrochloride
• Synonyms: 7-Methyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-amine dihydrochloride

Database IDs

• PubChem SID: 180675743
• PubChem CID: 70700295

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4301953
• LogD (pH = 7.4): -0.39012623
• Log P: 1.5507783
• Molar Refractivity: 56.9776 cm^3
• Polarizability: 21.419678 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%