N-(3,5-dihydro-1H-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine

• ChemBase ID: 11139
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: O1C(OCc2c(C1)cccc2)CNC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NCC1OCc2c(CO1)cccc2
• InChI: InChI=1S/C16H23NO2/c1-2-8-15(9-3-1)17-10-16-18-11-13-6-4-5-7-14(13)12-19-16/h4-7,15-17H,1-3,8-12H2
• InChIKey: DXZYHJARYCNAHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dihydro-1H-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine
• IUPAC Traditional name: N-(3,5-dihydro-1H-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine
• Synonyms: Cyclohexyl-(5,9-dihydro-6,8-dioxa-benzo-cyclohepten-7-ylmethyl)-amine

Database IDs

• CAS Number: 332167-80-3
• MDL Number: MFCD01959809
• PubChem SID: 160974446
• PubChem CID: 749536

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15950091
• LogD (pH = 7.4): 1.340447
• Log P: 3.3140194
• Molar Refractivity: 75.6994 cm^3
• Polarizability: 30.19017 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false