5,5-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepine

• ChemBase ID: 244490
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: c12C(C)(C)CCCNc1cccc2
• Canonical SMILES: CC1(C)CCCNc2c1cccc2
• InChI: InChI=1S/C12H17N/c1-12(2)8-5-9-13-11-7-4-3-6-10(11)12/h3-4,6-7,13H,5,8-9H2,1-2H3
• InChIKey: NRSCJWAKHJNQEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18375171
• PubChem SID: 164300400
• PubChem CID: 57470255

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.882009
• LogD (pH = 7.4): 2.9610093
• Log P: 2.962116
• Molar Refractivity: 57.7871 cm^3
• Polarizability: 21.751268 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.782

Product Information

• Purity: 95%