ethane;ethenamine;(3E,5E)-6-fluoro-3,5-dimethylocta-3,5,7-trien-1-amine;N-methyl-1-[2-methylidene-6-(2-methylprop-2-enyl)-4-prop-1-en-2-ylpyrimidin-1-yl]methanimine

C28H46FN5 — CID 143347084

IUPACethane;ethenamine;(3E,5E)-6-fluoro-3,5-dimethylocta-3,5,7-trien-1-amine;N-methyl-1-[2-methylidene-6-(2-methylprop-2-enyl)-4-prop-1-en-2-ylpyrimidin-1-yl]methanimine
SMILESC=C(C)CC1=CC(C(=C)C)=NC(=C)N1/C=N/C.C=C/C(F)=C(C)\C=C(/C)CCN.C=CN.CC
InChIInChI=1S/C14H19N3.C10H16FN.C2H5N.C2H6/c1-10(2)7-13-8-14(11(3)4)16-12(5)17(13)9-15-6;1-4-10(11)9(3)7-8(2)5-6-12;1-2-3;1-2/h8-9H,1,3,5,7H2,2,4,6H3;4,7H,1,5-6,12H2,2-3H3;2H,1,3H2;1-2H3/b15-9+;8-7+,10-9+;;
InChIKeyBABJQXBRNQHACV-NFCVWZACSA-N
MW471.71 g/mol
LogP7.12
Rot. Bonds8

About ethane;ethenamine;(3E,5E)-6-fluoro-3,5-dimethylocta-3,5,7-trien-1-amine;N-methyl-1-[2-methylidene-6-(2-methylprop-2-enyl)-4-prop-1-en-2-ylpyrimidin-1-yl]methanimine

ethane;ethenamine;(3E,5E)-6-fluoro-3,5-dimethylocta-3,5,7-trien-1-amine;N-methyl-1-[2-methylidene-6-(2-methylprop-2-enyl)-4-prop-1-en-2-ylpyrimidin-1-yl]methanimine (PubChem CID 143347084) has the molecular formula C28H46FN5 and a molecular weight of 471.71 g/mol. Its IUPAC name is ethane;ethenamine;(3E,5E)-6-fluoro-3,5-dimethylocta-3,5,7-trien-1-amine;N-methyl-1-[2-methylidene-6-(2-methylprop-2-enyl)-4-prop-1-en-2-ylpyrimidin-1-yl]methanimine.

Molecular Properties

Compound Nameethane;ethenamine;(3E,5E)-6-fluoro-3,5-dimethylocta-3,5,7-trien-1-amine;N-methyl-1-[2-methylidene-6-(2-methylprop-2-enyl)-4-prop-1-en-2-ylpyrimidin-1-yl]methanimine
PubChem CID143347084
Molecular FormulaC28H46FN5
Molecular Weight471.71 g/mol
Exact Mass471.37
IUPAC Nameethane;ethenamine;(3E,5E)-6-fluoro-3,5-dimethylocta-3,5,7-trien-1-amine;N-methyl-1-[2-methylidene-6-(2-methylprop-2-enyl)-4-prop-1-en-2-ylpyrimidin-1-yl]methanimine
SMILESC=C(C)CC1=CC(C(=C)C)=NC(=C)N1/C=N/C.C=C/C(F)=C(C)\C=C(/C)CCN.C=CN.CC
InChIInChI=1S/C14H19N3.C10H16FN.C2H5N.C2H6/c1-10(2)7-13-8-14(11(3)4)16-12(5)17(13)9-15-6;1-4-10(11)9(3)7-8(2)5-6-12;1-2-3;1-2/h8-9H,1,3,5,7H2,2,4,6H3;4,7H,1,5-6,12H2,2-3H3;2H,1,3H2;1-2H3/b15-9+;8-7+,10-9+;;
InChIKeyBABJQXBRNQHACV-NFCVWZACSA-N
XLogP7.12
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.71
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;ethenamine;(3E,5E)-6-fluoro-3,5-dimethylocta-3,5,7-trien-1-amine;N-methyl-1-[2-methylidene-6-(2-methylprop-2-enyl)-4-prop-1-en-2-ylpyrimidin-1-yl]methanimine with MolForge

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Related Compounds

(3Z,4E)-3-(1-fluoroprop-2-enylidene)-2-(methyliminomethyl)-5-(3-methyl-6-pyrrolidin-1-yl-2H-pyrimidine-4-carboximidoyl)hexa-1,4-diene-1,6-diamine
CID 173709198
N,4-bis(ethenyl)-1-methyl-6-(2-methylprop-2-enyl)pyrimidin-2-imine;ethene;(2E,4Z)-2-ethyl-1-N,4-N,4-N,5-tetramethylocta-2,4,7-triene-1,4-diamine
CID 143342947
2-but-1-en-2-yl-1-ethyl-1-[(2E,4Z,6E)-4-ethylidene-5-methyl-7-[[(Z)-3-[[(E)-3-methyl-2-methylidenepent-3-enylidene]amino]prop-2-enyl]amino]hepta-2,6-dien-3-yl]-3-methylideneguanidine
CID 166806416

Frequently Asked Questions

What is the IUPAC name of ethane;ethenamine;(3E,5E)-6-fluoro-3,5-dimethylocta-3,5,7-trien-1-amine;N-methyl-1-[2-methylidene-6-(2-methylprop-2-enyl)-4-prop-1-en-2-ylpyrimidin-1-yl]methanimine?
The IUPAC name of ethane;ethenamine;(3E,5E)-6-fluoro-3,5-dimethylocta-3,5,7-trien-1-amine;N-methyl-1-[2-methylidene-6-(2-methylprop-2-enyl)-4-prop-1-en-2-ylpyrimidin-1-yl]methanimine (CID 143347084) is ethane;ethenamine;(3E,5E)-6-fluoro-3,5-dimethylocta-3,5,7-trien-1-amine;N-methyl-1-[2-methylidene-6-(2-methylprop-2-enyl)-4-prop-1-en-2-ylpyrimidin-1-yl]methanimine.
What is the SMILES notation for ethane;ethenamine;(3E,5E)-6-fluoro-3,5-dimethylocta-3,5,7-trien-1-amine;N-methyl-1-[2-methylidene-6-(2-methylprop-2-enyl)-4-prop-1-en-2-ylpyrimidin-1-yl]methanimine?
The canonical SMILES for ethane;ethenamine;(3E,5E)-6-fluoro-3,5-dimethylocta-3,5,7-trien-1-amine;N-methyl-1-[2-methylidene-6-(2-methylprop-2-enyl)-4-prop-1-en-2-ylpyrimidin-1-yl]methanimine is C=C(C)CC1=CC(C(=C)C)=NC(=C)N1/C=N/C.C=C/C(F)=C(C)\C=C(/C)CCN.C=CN.CC.
What is the InChIKey of ethane;ethenamine;(3E,5E)-6-fluoro-3,5-dimethylocta-3,5,7-trien-1-amine;N-methyl-1-[2-methylidene-6-(2-methylprop-2-enyl)-4-prop-1-en-2-ylpyrimidin-1-yl]methanimine?
The InChIKey is BABJQXBRNQHACV-NFCVWZACSA-N. The full InChI is InChI=1S/C14H19N3.C10H16FN.C2H5N.C2H6/c1-10(2)7-13-8-14(11(3)4)16-12(5)17(13)9-15-6;1-4-10(11)9(3)7-8(2)5-6-12;1-2-3;1-2/h8-9H,1,3,5,7H2,2,4,6H3;4,7H,1,5-6,12H2,2-3H3;2H,1,3H2;1-2H3/b15-9+;8-7+,10-9+;;.
What are the key properties of ethane;ethenamine;(3E,5E)-6-fluoro-3,5-dimethylocta-3,5,7-trien-1-amine;N-methyl-1-[2-methylidene-6-(2-methylprop-2-enyl)-4-prop-1-en-2-ylpyrimidin-1-yl]methanimine?
ethane;ethenamine;(3E,5E)-6-fluoro-3,5-dimethylocta-3,5,7-trien-1-amine;N-methyl-1-[2-methylidene-6-(2-methylprop-2-enyl)-4-prop-1-en-2-ylpyrimidin-1-yl]methanimine has a molecular weight of 471.71 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethenamine;(3E,5E)-6-fluoro-3,5-dimethylocta-3,5,7-trien-1-amine;N-methyl-1-[2-methylidene-6-(2-methylprop-2-enyl)-4-prop-1-en-2-ylpyrimidin-1-yl]methanimine is sourced from PubChem (CID 143347084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).