2-(diethylamino)-N-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)hexanamide hydrochloride

• ChemBase ID: 199758
• Molecular Formular: C19H31ClN2O2
• Molecular Mass: 354.91464
• Monoisotopic Mass: 354.20740592
• SMILES: C(=O)(Nc1c2OC(Cc2ccc1)C)C(N(CC)CC)CCCC.Cl
• Canonical SMILES: CCCCC(C(=O)Nc1cccc2c1OC(C2)C)N(CC)CC.Cl
• InChI: InChI=1S/C19H30N2O2.ClH/c1-5-8-12-17(21(6-2)7-3)19(22)20-16-11-9-10-15-13-14(4)23-18(15)16;/h9-11,14,17H,5-8,12-13H2,1-4H3,(H,20,22);1H
• InChIKey: GRRZUWLEWKBXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)-N-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)hexanamide hydrochloride
• IUPAC Traditional name: 2-(diethylamino)-N-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)hexanamide hydrochloride

Database IDs

• PubChem SID: 164255668
• PubChem CID: 13757642

CALCULATED PROPERTIES

• Acid pKa: 11.89857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.422488
• LogD (pH = 7.4): 3.196028
• Log P: 4.095287
• Molar Refractivity: 96.2587 cm^3
• Polarizability: 36.8651 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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