N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-(methylamino)hexanamide hydrochloride

• ChemBase ID: 181934
• Molecular Formular: C16H25ClN2O2
• Molecular Mass: 312.8349
• Monoisotopic Mass: 312.16045573
• SMILES: C(=O)(Nc1cc2c(OC(C2)C)cc1)C(NC)CCCC.Cl
• Canonical SMILES: CCCCC(C(=O)Nc1ccc2c(c1)CC(O2)C)NC.Cl
• InChI: InChI=1S/C16H24N2O2.ClH/c1-4-5-6-14(17-3)16(19)18-13-7-8-15-12(10-13)9-11(2)20-15;/h7-8,10-11,14,17H,4-6,9H2,1-3H3,(H,18,19);1H
• InChIKey: DOQCFYLYUOIQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-(methylamino)hexanamide hydrochloride
• IUPAC Traditional name: N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-(methylamino)hexanamide hydrochloride

Database IDs

• PubChem SID: 164237844
• PubChem CID: 13757638

CALCULATED PROPERTIES

• Acid pKa: 13.811819
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.050224986
• LogD (pH = 7.4): 1.6290551
• Log P: 2.998623
• Molar Refractivity: 81.4668 cm^3
• Polarizability: 31.333288 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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