3-amino-4-(morpholin-4-yl)benzamide

• ChemBase ID: 13049
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1c(c(cc(c1)C(=O)N)N)N1CCOCC1
• Canonical SMILES: Nc1cc(ccc1N1CCOCC1)C(=O)N
• InChI: InChI=1S/C11H15N3O2/c12-9-7-8(11(13)15)1-2-10(9)14-3-5-16-6-4-14/h1-2,7H,3-6,12H2,(H2,13,15)
• InChIKey: BOLXEIOHNIMMPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(morpholin-4-yl)benzamide
• IUPAC Traditional name: 3-amino-4-(morpholin-4-yl)benzamide
• Synonyms: 3-Amino-4-morpholin-4-yl-benzamide

Database IDs

• MDL Number: MFCD03274506
• PubChem SID: 160976356
• PubChem CID: 845166

CALCULATED PROPERTIES

• Acid pKa: 15.381633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.116471104
• LogD (pH = 7.4): -0.11550872
• Log P: -0.115496434
• Molar Refractivity: 63.3399 cm^3
• Polarizability: 22.79316 Å^3
• Polar Surface Area: 81.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false