1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(dimethylamino)propan-1-one hydrochloride

• ChemBase ID: 182765
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: c12cc(C(=O)CCN(C)C)ccc1OCCCO2.Cl
• Canonical SMILES: CN(CCC(=O)c1ccc2c(c1)OCCCO2)C.Cl
• InChI: InChI=1S/C14H19NO3.ClH/c1-15(2)7-6-12(16)11-4-5-13-14(10-11)18-9-3-8-17-13;/h4-5,10H,3,6-9H2,1-2H3;1H
• InChIKey: DZQJWGJYGGLKIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(dimethylamino)propan-1-one hydrochloride
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(dimethylamino)propan-1-one hydrochloride

Database IDs

• PubChem SID: 164238675
• PubChem CID: 13287054

CALCULATED PROPERTIES

• Acid pKa: 15.756924
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4878471
• LogD (pH = 7.4): 0.28375044
• Log P: 1.2324969
• Molar Refractivity: 70.412 cm^3
• Polarizability: 27.2625 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds