1-(2H-1,3-benzodioxol-5-yl)-4-(dimethylamino)butan-1-one hydrochloride

• ChemBase ID: 183786
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: c12cc(C(=O)CCCN(C)C)ccc1OCO2.Cl
• Canonical SMILES: CN(CCCC(=O)c1ccc2c(c1)OCO2)C.Cl
• InChI: InChI=1S/C13H17NO3.ClH/c1-14(2)7-3-4-11(15)10-5-6-12-13(8-10)17-9-16-12;/h5-6,8H,3-4,7,9H2,1-2H3;1H
• InChIKey: SVPNOZZNEGKMKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-4-(dimethylamino)butan-1-one hydrochloride
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-4-(dimethylamino)butan-1-one hydrochloride

Database IDs

• PubChem SID: 164239696
• PubChem CID: 2868207

CALCULATED PROPERTIES

• Acid pKa: 16.356483
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6530514
• LogD (pH = 7.4): -0.08273689
• Log P: 1.5712992
• Molar Refractivity: 65.1111 cm^3
• Polarizability: 25.420147 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds