7,9-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-ol

• ChemBase ID: 248365
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c12c(c(cc(c1)C)C)CNCCC2O
• Canonical SMILES: Cc1cc2C(O)CCNCc2c(c1)C
• InChI: InChI=1S/C12H17NO/c1-8-5-9(2)11-7-13-4-3-12(14)10(11)6-8/h5-6,12-14H,3-4,7H2,1-2H3
• InChIKey: IVGOVJPTOUFWFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,9-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-ol
• IUPAC Traditional name: 7,9-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-ol
• Synonyms: 7,9-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-ol

Database IDs

• PubChem SID: 164304275
• PubChem CID: 71758460

CALCULATED PROPERTIES

• Acid pKa: 14.44134
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.397149
• LogD (pH = 7.4): -0.14874133
• Log P: 1.7392895
• Molar Refractivity: 58.7709 cm^3
• Polarizability: 22.64283 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.365

Product Information

• Purity: null%