2-amino-N-[3-(morpholin-4-yl)propyl]benzamide

• ChemBase ID: 61162
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: c1(C(=O)NCCCN2CCOCC2)c(N)cccc1
• Canonical SMILES: O=C(c1ccccc1N)NCCCN1CCOCC1
• InChI: InChI=1S/C14H21N3O2/c15-13-5-2-1-4-12(13)14(18)16-6-3-7-17-8-10-19-11-9-17/h1-2,4-5H,3,6-11,15H2,(H,16,18)
• InChIKey: KSMWTQOZWOIFAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[3-(morpholin-4-yl)propyl]benzamide
• IUPAC Traditional name: 2-amino-N-[3-(morpholin-4-yl)propyl]benzamide
• Synonyms: 2-Amino-N-(3-morpholin-4-ylpropyl)benzamide; 2-amino-N-(3-morpholinopropyl)benzamide

Database IDs

• CAS Number: 13666-71-2
• MDL Number: MFCD00118395
• PubChem SID: 162026903
• PubChem CID: 2306528

CALCULATED PROPERTIES

• Acid pKa: 15.412476
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7809815
• LogD (pH = 7.4): 0.5833247
• Log P: 0.72874004
• Molar Refractivity: 76.6925 cm^3
• Polarizability: 28.684603 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 198°C
• Hydrophobicity(logP): 1.157

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%