N-[3-(aminomethyl)phenyl]oxolane-2-carboxamide

• ChemBase ID: 263417
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(Nc1cc(CN)ccc1)C1OCCC1
• Canonical SMILES: NCc1cccc(c1)NC(=O)C1CCCO1
• InChI: InChI=1S/C12H16N2O2/c13-8-9-3-1-4-10(7-9)14-12(15)11-5-2-6-16-11/h1,3-4,7,11H,2,5-6,8,13H2,(H,14,15)
• InChIKey: CIRAABQZDSQPHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]oxolane-2-carboxamide
• Synonyms: N-[3-(aminomethyl)phenyl]oxolane-2-carboxamide

Database IDs

• MDL Number: MFCD09044480
• PubChem SID: 164319327
• PubChem CID: 16772168

CALCULATED PROPERTIES

• Acid pKa: 12.812953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.152253
• LogD (pH = 7.4): -0.924391
• Log P: 0.7803568
• Molar Refractivity: 63.1341 cm^3
• Polarizability: 24.05847 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.359

Product Information

• Purity: 95%