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

• ChemBase ID: 13284
• Molecular Formular: C15H24ClNO2
• Molecular Mass: 285.80956
• Monoisotopic Mass: 285.14955669
• SMILES: c12c(COC(OC1)CNCCC(C)C)cccc2.Cl
• Canonical SMILES: CC(CCNCC1OCc2c(CO1)cccc2)C.Cl
• InChI: InChI=1S/C15H23NO2.ClH/c1-12(2)7-8-16-9-15-17-10-13-5-3-4-6-14(13)11-18-15;/h3-6,12,15-16H,7-11H2,1-2H3;1H
• InChIKey: KTTHORNEJZAUKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03312995
• PubChem SID: 160976591
• PubChem CID: 11979289

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0038222377
• LogD (pH = 7.4): 1.2980322
• Log P: 3.125667
• Molar Refractivity: 73.1074 cm^3
• Polarizability: 29.079428 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false