N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

• ChemBase ID: 238936
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c12c(OCCCC1NOC)cccc2
• Canonical SMILES: CONC1CCCOc2c1cccc2
• InChI: InChI=1S/C11H15NO2/c1-13-12-10-6-4-8-14-11-7-3-2-5-9(10)11/h2-3,5,7,10,12H,4,6,8H2,1H3
• InChIKey: XKGRWFMQDBHYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
• IUPAC Traditional name: N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
• Synonyms: N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

Database IDs

• MDL Number: MFCD22378661
• PubChem SID: 164294846
• PubChem CID: 71756271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8624651
• LogD (pH = 7.4): 1.8931018
• Log P: 1.8935068
• Molar Refractivity: 64.9455 cm^3
• Polarizability: 21.695717 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.894

Product Information

• Purity: 95%