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

• ChemBase ID: 248363
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c12c(ccc(c1)C)CNCCC2O
• Canonical SMILES: Cc1ccc2c(c1)C(O)CCNC2
• InChI: InChI=1S/C11H15NO/c1-8-2-3-9-7-12-5-4-11(13)10(9)6-8/h2-3,6,11-13H,4-5,7H2,1H3
• InChIKey: XWAWAABLCKLLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304273
• PubChem CID: 71758458

CALCULATED PROPERTIES

• Acid pKa: 14.413462
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.89689
• LogD (pH = 7.4): -0.60535985
• Log P: 1.2258681
• Molar Refractivity: 53.7297 cm^3
• Polarizability: 20.87649 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.866

Product Information

• Purity: null%