4-(aminomethyl)-N-(pyridin-3-yl)benzamide dihydrochloride

• ChemBase ID: 279265
• Molecular Formular: C13H15Cl2N3O
• Molecular Mass: 300.1837
• Monoisotopic Mass: 299.05921748
• SMILES: C(=O)(Nc1cnccc1)c1ccc(cc1)CN.Cl.Cl
• Canonical SMILES: NCc1ccc(cc1)C(=O)Nc1cccnc1.Cl.Cl
• InChI: InChI=1S/C13H13N3O.2ClH/c14-8-10-3-5-11(6-4-10)13(17)16-12-2-1-7-15-9-12;;/h1-7,9H,8,14H2,(H,16,17);2*1H
• InChIKey: RWXOYWZHOWWURS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-(pyridin-3-yl)benzamide dihydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-N-(pyridin-3-yl)benzamide dihydrochloride
• Synonyms: 4-(aminomethyl)-N-(pyridin-3-yl)benzamide dihydrochloride

Database IDs

• MDL Number: MFCD15201434
• PubChem SID: 164335175
• PubChem CID: 54595218

CALCULATED PROPERTIES

• Acid pKa: 11.176754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.025442
• LogD (pH = 7.4): -0.9499193
• Log P: 0.8581438
• Molar Refractivity: 67.908 cm^3
• Polarizability: 25.403015 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.933

Product Information

• Purity: 95%