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

• ChemBase ID: 12691
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: c12c(COC(OC1)CNc1ccc(cc1)C)cccc2
• Canonical SMILES: Cc1ccc(cc1)NCC1OCc2c(CO1)cccc2
• InChI: InChI=1S/C17H19NO2/c1-13-6-8-16(9-7-13)18-10-17-19-11-14-4-2-3-5-15(14)12-20-17/h2-9,17-18H,10-12H2,1H3
• InChIKey: UYMZOENZYSVDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dihydro-1H-2,4-benzodioxepin-3-ylmethyl)-4-methylaniline
• IUPAC Traditional name: N-(3,5-dihydro-1H-2,4-benzodioxepin-3-ylmethyl)-4-methylaniline
• Synonyms: (5,9-Dihydro-6,8-dioxa-benzocyclohepten-7-yl-methyl)-p-tolyl-amine

Database IDs

• CAS Number: 309720-04-5
• MDL Number: MFCD01818406
• PubChem SID: 160975998
• PubChem CID: 702332

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6594577
• LogD (pH = 7.4): 3.6669762
• Log P: 3.6670728
• Molar Refractivity: 81.2848 cm^3
• Polarizability: 30.845804 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