4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine

C21H33FN2 — CID 176538907

IUPAC4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine
SMILESC/C=C\C/C=C\C(F)CC1=CC(CCCCN(C)CCC)=C=CN1
InChIInChI=1S/C21H33FN2/c1-4-6-7-8-12-20(22)18-21-17-19(13-14-23-21)11-9-10-16-24(3)15-5-2/h4,6,8,12,14,17,20,23H,5,7,9-11,15-16,18H2,1-3H3/b6-4-,12-8-
InChIKeyPXWHYKANSGDJKM-HHZHQPEGSA-N
MW332.51 g/mol
LogP5.28
Rot. Bonds12

About 4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine

4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine (PubChem CID 176538907) has the molecular formula C21H33FN2 and a molecular weight of 332.51 g/mol. Its IUPAC name is 4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine
PubChem CID176538907
Molecular FormulaC21H33FN2
Molecular Weight332.51 g/mol
Exact Mass332.26
IUPAC Name4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine
SMILESC/C=C\C/C=C\C(F)CC1=CC(CCCCN(C)CCC)=C=CN1
InChIInChI=1S/C21H33FN2/c1-4-6-7-8-12-20(22)18-21-17-19(13-14-23-21)11-9-10-16-24(3)15-5-2/h4,6,8,12,14,17,20,23H,5,7,9-11,15-16,18H2,1-3H3/b6-4-,12-8-
InChIKeyPXWHYKANSGDJKM-HHZHQPEGSA-N
XLogP5.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine with MolForge

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Related Compounds

(E)-N-ethyl-1-[(2S,6S)-6-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-3-methylidene-2,6-dihydro-1H-pyridin-2-yl]-N-methylbut-2-en-2-amine
CID 89789243
(2S,8aS)-N-ethyl-2-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-N-methyl-1,2,8,8a-tetrahydroquinolin-7-amine
CID 121321850
3-[1-(1-chloroethenyl)-5-fluoro-2-pyridinylidene]-N-methylpentan-1-amine
CID 123509006
N-[[(2Z)-4-fluoro-8-methyl-8-azabicyclo[5.3.1]undeca-2,5,7(11),9-tetraen-10-yl]methyl]butan-1-amine
CID 126583206
(4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine
CID 126586993
3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine
CID 130285114
(3E,5Z,7Z)-3-ethylidene-N-(2-fluoroethyl)-5,7-dimethyl-4-methylidenenona-1,5,7-trien-2-amine
CID 130349581
4-[[(4,4-difluorocyclohexyl)-prop-1-en-2-ylamino]methyl]-2-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]cyclohexa-1,3-dien-1-amine
CID 134174044
[(2E,4Z)-6-(dipropylamino)-5-fluoro-4-(2-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-2-yl]cyanamide
CID 134379338
(E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine
CID 134525402
(Z)-3-(2-fluoro-6-methyl-1,2-dihydropyridin-5-yl)pent-3-en-1-amine
CID 134604072
(1Z)-1-N'-ethenyl-2-[[4-fluoro-5-(1-fluoroethyl)cyclohexa-1,5-dien-1-yl]methyl]-1-N,1-N',3-N-trimethylbuta-1,3-diene-1,1,3-triamine
CID 135268704

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine?
The IUPAC name of 4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine (CID 176538907) is 4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine?
The canonical SMILES for 4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine is C/C=C\C/C=C\C(F)CC1=CC(CCCCN(C)CCC)=C=CN1.
What is the InChIKey of 4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine?
The InChIKey is PXWHYKANSGDJKM-HHZHQPEGSA-N. The full InChI is InChI=1S/C21H33FN2/c1-4-6-7-8-12-20(22)18-21-17-19(13-14-23-21)11-9-10-16-24(3)15-5-2/h4,6,8,12,14,17,20,23H,5,7,9-11,15-16,18H2,1-3H3/b6-4-,12-8-.
What are the key properties of 4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine?
4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine has a molecular weight of 332.51 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 176538907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).