2-amino-N-(morpholin-4-ylmethyl)benzamide

• ChemBase ID: 60707
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: c1(C(=O)NCN2CCOCC2)c(N)cccc1
• Canonical SMILES: O=C(c1ccccc1N)NCN1CCOCC1
• InChI: InChI=1S/C12H17N3O2/c13-11-4-2-1-3-10(11)12(16)14-9-15-5-7-17-8-6-15/h1-4H,5-9,13H2,(H,14,16)
• InChIKey: LNQKXRIOKVMAIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(morpholin-4-ylmethyl)benzamide
• IUPAC Traditional name: 2-amino-N-(morpholin-4-ylmethyl)benzamide
• Synonyms: 2-Amino-N-(morpholin-4-ylmethyl)benzamide

Database IDs

• MDL Number: MFCD19103521
• PubChem SID: 162026448
• PubChem CID: 15050156

CALCULATED PROPERTIES

• Acid pKa: 15.223278
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7413889
• LogD (pH = 7.4): 0.7783888
• Log P: 0.77888125
• Molar Refractivity: 66.6366 cm^3
• Polarizability: 25.007772 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false