1-benzoxepin-4-ylmethanamine

• ChemBase ID: 237686
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: C1=C(C=COc2c1cccc2)CN
• Canonical SMILES: NCC1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C11H11NO/c12-8-9-5-6-13-11-4-2-1-3-10(11)7-9/h1-7H,8,12H2
• InChIKey: RCGDLPKBOIVXIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoxepin-4-ylmethanamine
• IUPAC Traditional name: 1-benzoxepin-4-ylmethanamine
• Synonyms: 1-benzoxepin-4-ylmethanamine

Database IDs

• MDL Number: MFCD22391942
• PubChem SID: 164293596
• PubChem CID: 71755985

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6497638
• LogD (pH = 7.4): -0.6720928
• Log P: 1.3330661
• Molar Refractivity: 53.9567 cm^3
• Polarizability: 20.627974 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.048

Product Information

• Purity: 95%