(3-chloropropyl)(pyridin-4-ylmethyl)amine dihydrochloride

• ChemBase ID: 285994
• Molecular Formular: C9H15Cl3N2
• Molecular Mass: 257.5878
• Monoisotopic Mass: 256.03008153
• SMILES: n1ccc(CNCCCCl)cc1.Cl.Cl
• Canonical SMILES: ClCCCNCc1ccncc1.Cl.Cl
• InChI: InChI=1S/C9H13ClN2.2ClH/c10-4-1-5-12-8-9-2-6-11-7-3-9;;/h2-3,6-7,12H,1,4-5,8H2;2*1H
• InChIKey: WNYQERFUOJDIBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloropropyl)(pyridin-4-ylmethyl)amine dihydrochloride
• IUPAC Traditional name: (3-chloropropyl)(pyridin-4-ylmethyl)amine dihydrochloride
• Synonyms: (3-chloropropyl)(pyridin-4-ylmethyl)amine dihydrochloride

Database IDs

• MDL Number: MFCD21602687
• PubChem SID: 180671525
• PubChem CID: 73994792

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0328357
• LogD (pH = 7.4): -0.6157666
• Log P: 1.0383718
• Molar Refractivity: 51.3578 cm^3
• Polarizability: 20.13062 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.934

Product Information

• Purity: 95%