3-amino-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 23357
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(NCC1OCCC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C12H16N2O2/c13-10-4-1-3-9(7-10)12(15)14-8-11-5-2-6-16-11/h1,3-4,7,11H,2,5-6,8,13H2,(H,14,15)
• InChIKey: LPRUUUWIXZFJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-amino-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 3-Amino-N-(tetrahydro-2-furanylmethyl)benzamide

Database IDs

• MDL Number: MFCD09442327
• PubChem SID: 160986664
• PubChem CID: 16783098

CALCULATED PROPERTIES

• Acid pKa: 15.114082
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6348225
• LogD (pH = 7.4): 0.63719493
• Log P: 0.6372253
• Molar Refractivity: 62.9882 cm^3
• Polarizability: 23.477917 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false