3-amino-N-methyl-4-(pyrrolidin-1-yl)benzamide

• ChemBase ID: 120857
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: c1(N2CCCC2)c(cc(C(=O)NC)cc1)N
• Canonical SMILES: CNC(=O)c1ccc(c(c1)N)N1CCCC1
• InChI: InChI=1S/C12H17N3O/c1-14-12(16)9-4-5-11(10(13)8-9)15-6-2-3-7-15/h4-5,8H,2-3,6-7,13H2,1H3,(H,14,16)
• InChIKey: WUNDSENVLQPXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-methyl-4-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: 3-amino-N-methyl-4-(pyrrolidin-1-yl)benzamide
• Synonyms: 3-amino-N-methyl-4-(pyrrolidin-1-yl)benzamide

Database IDs

• PubChem SID: 162215210
• PubChem CID: 56761768

CALCULATED PROPERTIES

• Acid pKa: 15.753166
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.72881013
• LogD (pH = 7.4): 0.7324312
• Log P: 0.73247755
• Molar Refractivity: 66.7031 cm^3
• Polarizability: 23.917755 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true