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

• ChemBase ID: 12690
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: c12c(COC(OC1)CNc1ccc(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(cc1)NCC1OCc2c(CO1)cccc2
• InChI: InChI=1S/C17H19NO3/c1-19-16-8-6-15(7-9-16)18-10-17-20-11-13-4-2-3-5-14(13)12-21-17/h2-9,17-18H,10-12H2,1H3
• InChIKey: GMHNMDZBEDXUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 312585-47-0
• MDL Number: MFCD01909798
• PubChem SID: 160975997
• PubChem CID: 773369

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9660256
• LogD (pH = 7.4): 2.9955897
• Log P: 2.9959803
• Molar Refractivity: 82.7068 cm^3
• Polarizability: 31.589067 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false