N-(propan-2-yl)-4-(pyrrolidin-2-ylmethoxy)benzamide hydrochloride

• ChemBase ID: 55805
• Molecular Formular: C15H23ClN2O2
• Molecular Mass: 298.80832
• Monoisotopic Mass: 298.14480567
• SMILES: O(c1ccc(cc1)C(=O)NC(C)C)CC1CCCN1.Cl
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)OCC1CCCN1)C.Cl
• InChI: InChI=1S/C15H22N2O2.ClH/c1-11(2)17-15(18)12-5-7-14(8-6-12)19-10-13-4-3-9-16-13;/h5-8,11,13,16H,3-4,9-10H2,1-2H3,(H,17,18);1H
• InChIKey: IKAUEYDKYRVFRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-4-(pyrrolidin-2-ylmethoxy)benzamide hydrochloride
• IUPAC Traditional name: N-isopropyl-4-(pyrrolidin-2-ylmethoxy)benzamide hydrochloride
• Synonyms: N-Isopropyl-4-(pyrrolidin-2-ylmethoxy)benzamide hydrochloride

Database IDs

• MDL Number: MFCD19103445
• PubChem SID: 162060568
• PubChem CID: 56773775

CALCULATED PROPERTIES

• Acid pKa: 15.168259
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4697875
• LogD (pH = 7.4): -1.090511
• Log P: 1.764435
• Molar Refractivity: 75.5993 cm^3
• Polarizability: 29.363209 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false