2-[(2,3-dihydro-1H-inden-2-yl)amino]acetamide hydrochloride

• ChemBase ID: 171588
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: c1ccc2c(c1)CC(C2)NCC(=O)N.Cl
• Canonical SMILES: NC(=O)CNC1Cc2c(C1)cccc2.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c12-11(14)7-13-10-5-8-3-1-2-4-9(8)6-10;/h1-4,10,13H,5-7H2,(H2,12,14);1H
• InChIKey: JPNNIRXUJSPGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,3-dihydro-1H-inden-2-yl)amino]acetamide hydrochloride
• IUPAC Traditional name: indantadol hydrochloride
• Synonyms: 2-[(2,3-Dihydro-1H-inden-2yl)amino]acetamide Hydrochloride Salt; 2-(Indenylamino)acetamide Hydrochloride Salt

Database IDs

• CAS Number: 202914-18-9
• PubChem SID: 164227498
• PubChem CID: 10198454

CALCULATED PROPERTIES

• Acid pKa: 16.39706
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2779508
• LogD (pH = 7.4): -0.6387199
• Log P: 0.5909521
• Molar Refractivity: 54.9476 cm^3
• Polarizability: 21.38423 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water