N,N-dimethyl-4-(pyrrolidin-3-yl)benzamide hydrochloride

• ChemBase ID: 53206
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: C(=O)(c1ccc(cc1)C1CNCC1)N(C)C.Cl
• Canonical SMILES: O=C(c1ccc(cc1)C1CCNC1)N(C)C.Cl
• InChI: InChI=1S/C13H18N2O.ClH/c1-15(2)13(16)11-5-3-10(4-6-11)12-7-8-14-9-12;/h3-6,12,14H,7-9H2,1-2H3;1H
• InChIKey: GYHNTWYZCAYIOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-(pyrrolidin-3-yl)benzamide hydrochloride
• IUPAC Traditional name: N,N-dimethyl-4-(pyrrolidin-3-yl)benzamide hydrochloride
• Synonyms: N,N-Dimethyl-4-(pyrrolidin-3-yl)benzamide hydrochloride

Database IDs

• CAS Number: 1223748-40-0
• MDL Number: MFCD14708239
• PubChem SID: 162057969
• PubChem CID: 46835749

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2293835
• LogD (pH = 7.4): -2.0444686
• Log P: 1.0096883
• Molar Refractivity: 65.6728 cm^3
• Polarizability: 24.927486 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%