N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 244069
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: C(=O)(NCc1c(C)cccc1)C1NCCC1.Cl
• Canonical SMILES: O=C(C1CCCN1)NCc1ccccc1C.Cl
• InChI: InChI=1S/C13H18N2O.ClH/c1-10-5-2-3-6-11(10)9-15-13(16)12-7-4-8-14-12;/h2-3,5-6,12,14H,4,7-9H2,1H3,(H,15,16);1H
• InChIKey: PXQGHHAOSFXDFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD22628437
• PubChem SID: 164299979
• PubChem CID: 71757406

CALCULATED PROPERTIES

• Acid pKa: 15.657926
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6486448
• LogD (pH = 7.4): -0.79150605
• Log P: 1.5574865
• Molar Refractivity: 64.437 cm^3
• Polarizability: 25.14914 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.738

Product Information

• Purity: 95%