2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide

• ChemBase ID: 122478
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: c1(C(=O)NCC2N(CCC2)CC)c(N)cccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)c1ccccc1N
• InChI: InChI=1S/C14H21N3O/c1-2-17-9-5-6-11(17)10-16-14(18)12-7-3-4-8-13(12)15/h3-4,7-8,11H,2,5-6,9-10,15H2,1H3,(H,16,18)
• InChIKey: GRBYMPJDJOWNJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
• IUPAC Traditional name: 2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
• Synonyms: 2-amino-N-((1-ethylpyrrolidin-2-yl)methyl)benzamide

Database IDs

• PubChem SID: 162216831
• PubChem CID: 16394947

CALCULATED PROPERTIES

• Acid pKa: 15.391506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2810131
• LogD (pH = 7.4): 0.43891093
• Log P: 1.7096533
• Molar Refractivity: 74.7124 cm^3
• Polarizability: 27.989166 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true