N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-hydroxy-3-[(propan-2-yl)amino]propanamide hydrochloride

• ChemBase ID: 182136
• Molecular Formular: C16H25ClN2O4
• Molecular Mass: 344.8337
• Monoisotopic Mass: 344.15028497
• SMILES: O1C(C(NC(=O)C(CNC(C)C)O)C)COc2c1cccc2.Cl
• Canonical SMILES: CC(NCC(C(=O)NC(C1COc2c(O1)cccc2)C)O)C.Cl
• InChI: InChI=1S/C16H24N2O4.ClH/c1-10(2)17-8-12(19)16(20)18-11(3)15-9-21-13-6-4-5-7-14(13)22-15;/h4-7,10-12,15,17,19H,8-9H2,1-3H3,(H,18,20);1H
• InChIKey: MQLLFRCPWUPXJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-hydroxy-3-[(propan-2-yl)amino]propanamide hydrochloride
• IUPAC Traditional name: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-hydroxy-3-(isopropylamino)propanamide hydrochloride

Database IDs

• PubChem SID: 164238046
• PubChem CID: 44667642

CALCULATED PROPERTIES

• Acid pKa: 12.720187
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3246698
• LogD (pH = 7.4): -1.0055226
• Log P: 0.788271
• Molar Refractivity: 81.8373 cm^3
• Polarizability: 32.74034 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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