1-(4-ethylphenyl)ethanone;4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline;N-methyl-N-[(Z)-2-(propan-2-ylideneamino)but-2-enyl]heptan-4-amine;2-methylprop-1-ene

C41H64FN3O — CID 143736264

IUPAC1-(4-ethylphenyl)ethanone;4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline;N-methyl-N-[(Z)-2-(propan-2-ylideneamino)but-2-enyl]heptan-4-amine;2-methylprop-1-ene
SMILESC/C=C(/CN(C)C(CCC)CCC)N=C(C)C.C=C(C)C.C=C/C=C(\C)Nc1ccc(F)c(C)c1.CCc1ccc(C(C)=O)cc1
InChIInChI=1S/C15H30N2.C12H14FN.C10H12O.C4H8/c1-7-10-15(11-8-2)17(6)12-14(9-3)16-13(4)5;1-4-5-10(3)14-11-6-7-12(13)9(2)8-11;1-3-9-4-6-10(7-5-9)8(2)11;1-4(2)3/h9,15H,7-8,10-12H2,1-6H3;4-8,14H,1H2,2-3H3;4-7H,3H2,1-2H3;1H2,2-3H3/b14-9-;10-5+;;
InChIKeyRDUDIXGVKFEOEZ-CJCJFNPUSA-N
MW633.98 g/mol
LogP11.94
Rot. Bonds13

About 1-(4-ethylphenyl)ethanone;4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline;N-methyl-N-[(Z)-2-(propan-2-ylideneamino)but-2-enyl]heptan-4-amine;2-methylprop-1-ene

1-(4-ethylphenyl)ethanone;4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline;N-methyl-N-[(Z)-2-(propan-2-ylideneamino)but-2-enyl]heptan-4-amine;2-methylprop-1-ene (PubChem CID 143736264) has the molecular formula C41H64FN3O and a molecular weight of 633.98 g/mol. Its IUPAC name is 1-(4-ethylphenyl)ethanone;4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline;N-methyl-N-[(Z)-2-(propan-2-ylideneamino)but-2-enyl]heptan-4-amine;2-methylprop-1-ene.

Molecular Properties

Compound Name1-(4-ethylphenyl)ethanone;4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline;N-methyl-N-[(Z)-2-(propan-2-ylideneamino)but-2-enyl]heptan-4-amine;2-methylprop-1-ene
PubChem CID143736264
Molecular FormulaC41H64FN3O
Molecular Weight633.98 g/mol
Exact Mass633.50
IUPAC Name1-(4-ethylphenyl)ethanone;4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline;N-methyl-N-[(Z)-2-(propan-2-ylideneamino)but-2-enyl]heptan-4-amine;2-methylprop-1-ene
SMILESC/C=C(/CN(C)C(CCC)CCC)N=C(C)C.C=C(C)C.C=C/C=C(\C)Nc1ccc(F)c(C)c1.CCc1ccc(C(C)=O)cc1
InChIInChI=1S/C15H30N2.C12H14FN.C10H12O.C4H8/c1-7-10-15(11-8-2)17(6)12-14(9-3)16-13(4)5;1-4-5-10(3)14-11-6-7-12(13)9(2)8-11;1-3-9-4-6-10(7-5-9)8(2)11;1-4(2)3/h9,15H,7-8,10-12H2,1-6H3;4-8,14H,1H2,2-3H3;4-7H,3H2,1-2H3;1H2,2-3H3/b14-9-;10-5+;;
InChIKeyRDUDIXGVKFEOEZ-CJCJFNPUSA-N
XLogP11.94
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.98
LogP ≤ 511.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline
CID 143736258
1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
CID 3564341
3-(4-fluoro-3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 2951689
2-(4-ethylphenyl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 63409758
N-(4-fluoro-3-methylphenyl)-2-(4-sulfanylphenyl)acetamide
CID 107028667
4-ethyl-N-(3-fluoro-4-hydroxyphenyl)benzamide
CID 64780111
4-fluoro-3-methyl-N-prop-1-en-2-ylaniline
CID 142248112
(E)-3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 6311790
3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 5244716
N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63483320
1-(4-ethylphenyl)ethanone;formaldehyde
CID 143666715
N-[3-methyl-4-[(2E)-penta-2,4-dien-2-yl]phenyl]-2-(4-methylsulfanylphenyl)acetamide
CID 144540011

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)ethanone;4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline;N-methyl-N-[(Z)-2-(propan-2-ylideneamino)but-2-enyl]heptan-4-amine;2-methylprop-1-ene?
The IUPAC name of 1-(4-ethylphenyl)ethanone;4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline;N-methyl-N-[(Z)-2-(propan-2-ylideneamino)but-2-enyl]heptan-4-amine;2-methylprop-1-ene (CID 143736264) is 1-(4-ethylphenyl)ethanone;4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline;N-methyl-N-[(Z)-2-(propan-2-ylideneamino)but-2-enyl]heptan-4-amine;2-methylprop-1-ene.
What is the SMILES notation for 1-(4-ethylphenyl)ethanone;4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline;N-methyl-N-[(Z)-2-(propan-2-ylideneamino)but-2-enyl]heptan-4-amine;2-methylprop-1-ene?
The canonical SMILES for 1-(4-ethylphenyl)ethanone;4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline;N-methyl-N-[(Z)-2-(propan-2-ylideneamino)but-2-enyl]heptan-4-amine;2-methylprop-1-ene is C/C=C(/CN(C)C(CCC)CCC)N=C(C)C.C=C(C)C.C=C/C=C(\C)Nc1ccc(F)c(C)c1.CCc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-(4-ethylphenyl)ethanone;4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline;N-methyl-N-[(Z)-2-(propan-2-ylideneamino)but-2-enyl]heptan-4-amine;2-methylprop-1-ene?
The InChIKey is RDUDIXGVKFEOEZ-CJCJFNPUSA-N. The full InChI is InChI=1S/C15H30N2.C12H14FN.C10H12O.C4H8/c1-7-10-15(11-8-2)17(6)12-14(9-3)16-13(4)5;1-4-5-10(3)14-11-6-7-12(13)9(2)8-11;1-3-9-4-6-10(7-5-9)8(2)11;1-4(2)3/h9,15H,7-8,10-12H2,1-6H3;4-8,14H,1H2,2-3H3;4-7H,3H2,1-2H3;1H2,2-3H3/b14-9-;10-5+;;.
What are the key properties of 1-(4-ethylphenyl)ethanone;4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline;N-methyl-N-[(Z)-2-(propan-2-ylideneamino)but-2-enyl]heptan-4-amine;2-methylprop-1-ene?
1-(4-ethylphenyl)ethanone;4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline;N-methyl-N-[(Z)-2-(propan-2-ylideneamino)but-2-enyl]heptan-4-amine;2-methylprop-1-ene has a molecular weight of 633.98 g/mol, XLogP of 11.94, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)ethanone;4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline;N-methyl-N-[(Z)-2-(propan-2-ylideneamino)but-2-enyl]heptan-4-amine;2-methylprop-1-ene is sourced from PubChem (CID 143736264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).