2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 244565
• Molecular Formular: C8H18Cl2N2
• Molecular Mass: 213.14792
• Monoisotopic Mass: 212.08470395
• SMILES: N1(CC=C(CC1)CCN)C.Cl.Cl
• Canonical SMILES: NCCC1=CCN(CC1)C.Cl.Cl
• InChI: InChI=1S/C8H16N2.2ClH/c1-10-6-3-8(2-5-9)4-7-10;;/h3H,2,4-7,9H2,1H3;2*1H
• InChIKey: IHTOTKQORWPBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine dihydrochloride
• Synonyms: 2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD22741213
• PubChem SID: 164300475
• PubChem CID: 71757537

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.144859
• LogD (pH = 7.4): -4.0325937
• Log P: -0.021109076
• Molar Refractivity: 45.5619 cm^3
• Polarizability: 17.577856 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.258

Product Information

• Purity: 95%