4-(pyrrolidin-1-ylmethyl)benzene-1-carboximidamide dihydrochloride

• ChemBase ID: 271148
• Molecular Formular: C12H19Cl2N3
• Molecular Mass: 276.20536
• Monoisotopic Mass: 275.09560298
• SMILES: C(=N)(c1ccc(CN2CCCC2)cc1)N.Cl.Cl
• Canonical SMILES: NC(=N)c1ccc(cc1)CN1CCCC1.Cl.Cl
• InChI: InChI=1S/C12H17N3.2ClH/c13-12(14)11-5-3-10(4-6-11)9-15-7-1-2-8-15;;/h3-6H,1-2,7-9H2,(H3,13,14);2*1H
• InChIKey: MTXBHRGDMHVMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-ylmethyl)benzene-1-carboximidamide dihydrochloride
• IUPAC Traditional name: 4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide dihydrochloride
• Synonyms: 4-(pyrrolidin-1-ylmethyl)benzene-1-carboximidamide dihydrochloride

Database IDs

• MDL Number: MFCD17977089
• PubChem SID: 164327058
• PubChem CID: 50988391

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.4688883
• LogD (pH = 7.4): -2.9786544
• Log P: 1.2409085
• Molar Refractivity: 73.8142 cm^3
• Polarizability: 24.037434 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.113

Product Information

• Purity: 95%