4-(pyridin-4-yl)hepta-1,6-dien-4-amine dihydrochloride

• ChemBase ID: 23920
• Molecular Formular: C12H18Cl2N2
• Molecular Mass: 261.19072
• Monoisotopic Mass: 260.08470395
• SMILES: C(c1ccncc1)(N)(CC=C)CC=C.Cl.Cl
• Canonical SMILES: C=CCC(c1ccncc1)(CC=C)N.Cl.Cl
• InChI: InChI=1S/C12H16N2.2ClH/c1-3-7-12(13,8-4-2)11-5-9-14-10-6-11;;/h3-6,9-10H,1-2,7-8,13H2;2*1H
• InChIKey: INEAAMDLJWDBED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-4-yl)hepta-1,6-dien-4-amine dihydrochloride
• IUPAC Traditional name: 4-(pyridin-4-yl)hepta-1,6-dien-4-amine dihydrochloride
• Synonyms: 1-Allyl-1-pyridin-4-yl-but-3-enylamine dihydrochloride

Database IDs

• MDL Number: MFCD09997545
• PubChem SID: 160987227
• PubChem CID: 46735886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1042731
• LogD (pH = 7.4): -0.3608975
• Log P: 1.9046997
• Molar Refractivity: 59.7697 cm^3
• Polarizability: 23.418251 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false