3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine

• ChemBase ID: 261194
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c12c(CN)cccc1OCCCO2
• Canonical SMILES: NCc1cccc2c1OCCCO2
• InChI: InChI=1S/C10H13NO2/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4H,2,5-7,11H2
• InChIKey: ZXJOKQNPRXXPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine
• Synonyms: 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine

Database IDs

• CAS Number: 499770-91-1
• MDL Number: MFCD04972615
• PubChem SID: 164317104
• PubChem CID: 2794995

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.205701
• LogD (pH = 7.4): -0.82808274
• Log P: 0.6721065
• Molar Refractivity: 50.3542 cm^3
• Polarizability: 19.839127 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.177

Product Information

• Purity: 95%