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

• ChemBase ID: 263959
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(NCC1OCCC1)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C13H18N2O2/c14-8-10-3-1-4-11(7-10)13(16)15-9-12-5-2-6-17-12/h1,3-4,7,12H,2,5-6,8-9,14H2,(H,15,16)
• InChIKey: SGRCWVFWIACJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-(aminomethyl)-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 3-(aminomethyl)-N-(oxolan-2-ylmethyl)benzamide

Database IDs

• MDL Number: MFCD09807956
• PubChem SID: 164319869
• PubChem CID: 20118902

CALCULATED PROPERTIES

• Acid pKa: 14.858024
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.316359
• LogD (pH = 7.4): -1.0126156
• Log P: 0.59191966
• Molar Refractivity: 66.7612 cm^3
• Polarizability: 25.69361 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.454

Product Information

• Purity: 95%