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

• ChemBase ID: 54999
• Molecular Formular: C14H22ClN3O2
• Molecular Mass: 299.79638
• Monoisotopic Mass: 299.14005464
• SMILES: C(=O)(c1ccc(N)cc1)NCCCN1CCOCC1.Cl
• Canonical SMILES: O=C(c1ccc(cc1)N)NCCCN1CCOCC1.Cl
• InChI: InChI=1S/C14H21N3O2.ClH/c15-13-4-2-12(3-5-13)14(18)16-6-1-7-17-8-10-19-11-9-17;/h2-5H,1,6-11,15H2,(H,16,18);1H
• InChIKey: JBGVOKNVUPGGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02853071
• PubChem SID: 162059762
• PubChem CID: 17368229

CALCULATED PROPERTIES

• Acid pKa: 15.768619
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4530653
• LogD (pH = 7.4): -0.0726826
• Log P: 0.07874003
• Molar Refractivity: 76.6925 cm^3
• Polarizability: 28.682709 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false