4-amino-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

• ChemBase ID: 273758
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: C(=O)(c1ccc(N)cc1)NCCN1CCCC1
• Canonical SMILES: O=C(c1ccc(cc1)N)NCCN1CCCC1
• InChI: InChI=1S/C13H19N3O/c14-12-5-3-11(4-6-12)13(17)15-7-10-16-8-1-2-9-16/h3-6H,1-2,7-10,14H2,(H,15,17)
• InChIKey: UZKAUYQJRVDEAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC Traditional name: 4-amino-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• Synonyms: 4-amino-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

Database IDs

• MDL Number: MFCD06808528
• PubChem SID: 164329668
• PubChem CID: 43516880

CALCULATED PROPERTIES

• Acid pKa: 15.7515745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1798246
• LogD (pH = 7.4): -0.4166683
• Log P: 0.6430782
• Molar Refractivity: 70.2936 cm^3
• Polarizability: 26.144894 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.004

Product Information

• Purity: 95%