ethyl[1-(pyridin-4-yl)ethyl]amine dihydrochloride

• ChemBase ID: 277419
• Molecular Formular: C9H16Cl2N2
• Molecular Mass: 223.14274
• Monoisotopic Mass: 222.06905388
• SMILES: n1ccc(C(NCC)C)cc1.Cl.Cl
• Canonical SMILES: CCNC(c1ccncc1)C.Cl.Cl
• InChI: InChI=1S/C9H14N2.2ClH/c1-3-11-8(2)9-4-6-10-7-5-9;;/h4-8,11H,3H2,1-2H3;2*1H
• InChIKey: HAJLVBPZQPSDTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[1-(pyridin-4-yl)ethyl]amine dihydrochloride
• IUPAC Traditional name: ethyl[1-(pyridin-4-yl)ethyl]amine dihydrochloride
• Synonyms: ethyl[1-(pyridin-4-yl)ethyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD19982371
• PubChem SID: 164333329
• PubChem CID: 54594632

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0854113
• LogD (pH = 7.4): -0.98457557
• Log P: 1.0873052
• Molar Refractivity: 46.3165 cm^3
• Polarizability: 18.342524 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.851

Product Information

• Purity: 95%