(3,5-dihydro-1H-2,4-benzodioxepin-3-ylmethyl)(furan-2-ylmethyl)amine hydrochloride

• ChemBase ID: 11333
• Molecular Formular: C15H18ClNO3
• Molecular Mass: 295.76132
• Monoisotopic Mass: 295.09752112
• SMILES: c12c(cccc1)COC(OC2)CNCc1occc1.Cl
• Canonical SMILES: N(Cc1ccco1)CC1OCc2c(CO1)cccc2.Cl
• InChI: InChI=1S/C15H17NO3.ClH/c1-2-5-13-11-19-15(18-10-12(13)4-1)9-16-8-14-6-3-7-17-14;/h1-7,15-16H,8-11H2;1H
• InChIKey: MGKNJIRUUNJIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dihydro-1H-2,4-benzodioxepin-3-ylmethyl)(furan-2-ylmethyl)amine hydrochloride
• IUPAC Traditional name: (3,5-dihydro-1H-2,4-benzodioxepin-3-ylmethyl)(furan-2-ylmethyl)amine hydrochloride
• Synonyms: (5,9-Dihydro-6,8-dioxa-benzocyclohepten-7-ylmethyl)-furan-2-ylmethyl-amine hydrochloride

Database IDs

• MDL Number: MFCD03180404
• PubChem SID: 160974640
• PubChem CID: 45074756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5991261
• LogD (pH = 7.4): 2.0855331
• Log P: 2.2994688
• Molar Refractivity: 71.6887 cm^3
• Polarizability: 28.161835 Å^3
• Polar Surface Area: 43.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false