N-[4-(aminomethyl)phenyl]-3-(pyrrolidin-1-yl)propanamide dihydrochloride

• ChemBase ID: 271462
• Molecular Formular: C14H23Cl2N3O
• Molecular Mass: 320.25792
• Monoisotopic Mass: 319.12181773
• SMILES: C(=O)(CCN1CCCC1)Nc1ccc(cc1)CN.Cl.Cl
• Canonical SMILES: NCc1ccc(cc1)NC(=O)CCN1CCCC1.Cl.Cl
• InChI: InChI=1S/C14H21N3O.2ClH/c15-11-12-3-5-13(6-4-12)16-14(18)7-10-17-8-1-2-9-17;;/h3-6H,1-2,7-11,15H2,(H,16,18);2*1H
• InChIKey: COBZGGQATOZPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(aminomethyl)phenyl]-3-(pyrrolidin-1-yl)propanamide dihydrochloride
• IUPAC Traditional name: N-[4-(aminomethyl)phenyl]-3-(pyrrolidin-1-yl)propanamide dihydrochloride
• Synonyms: N-[4-(aminomethyl)phenyl]-3-(pyrrolidin-1-yl)propanamide dihydrochloride

Database IDs

• MDL Number: MFCD17977135
• PubChem SID: 164327372
• PubChem CID: 50988412

CALCULATED PROPERTIES

• Acid pKa: 14.123373
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.4826884
• LogD (pH = 7.4): -3.1932883
• Log P: 0.8710333
• Molar Refractivity: 75.0638 cm^3
• Polarizability: 28.582617 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.094

Product Information

• Purity: 95%