4-(aminomethyl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide dihydrochloride

• ChemBase ID: 271661
• Molecular Formular: C14H23Cl2N3O
• Molecular Mass: 320.25792
• Monoisotopic Mass: 319.12181773
• SMILES: C(=O)(c1ccc(cc1)CN)NCCN1CCCC1.Cl.Cl
• Canonical SMILES: NCc1ccc(cc1)C(=O)NCCN1CCCC1.Cl.Cl
• InChI: InChI=1S/C14H21N3O.2ClH/c15-11-12-3-5-13(6-4-12)14(18)16-7-10-17-8-1-2-9-17;;/h3-6H,1-2,7-11,15H2,(H,16,18);2*1H
• InChIKey: MTLAMNRKBBMJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide dihydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide dihydrochloride
• Synonyms: 4-(aminomethyl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide dihydrochloride

Database IDs

• MDL Number: MFCD18483170
• PubChem SID: 164327571
• PubChem CID: 54592645

CALCULATED PROPERTIES

• Acid pKa: 14.919611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.1487207
• LogD (pH = 7.4): -2.351561
• Log P: 0.5977726
• Molar Refractivity: 74.0666 cm^3
• Polarizability: 28.372862 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 0.863

Product Information

• Purity: 95%