N-(1-but-1-en-2-ylcyclobutyl)-3-fluoro-4-[1-(methylamino)ethenyl]aniline

C17H23FN2 — CID 170173670

IUPACN-(1-but-1-en-2-ylcyclobutyl)-3-fluoro-4-[1-(methylamino)ethenyl]aniline
SMILESC=C(NC)c1ccc(NC2(C(=C)CC)CCC2)cc1F
InChIInChI=1S/C17H23FN2/c1-5-12(2)17(9-6-10-17)20-14-7-8-15(13(3)19-4)16(18)11-14/h7-8,11,19-20H,2-3,5-6,9-10H2,1,4H3
InChIKeyKLCAUMMZBHJVCD-UHFFFAOYSA-N
MW274.38 g/mol
LogP4.32
Rot. Bonds6

About N-(1-but-1-en-2-ylcyclobutyl)-3-fluoro-4-[1-(methylamino)ethenyl]aniline

N-(1-but-1-en-2-ylcyclobutyl)-3-fluoro-4-[1-(methylamino)ethenyl]aniline (PubChem CID 170173670) has the molecular formula C17H23FN2 and a molecular weight of 274.38 g/mol. Its IUPAC name is N-(1-but-1-en-2-ylcyclobutyl)-3-fluoro-4-[1-(methylamino)ethenyl]aniline.

Molecular Properties

Compound NameN-(1-but-1-en-2-ylcyclobutyl)-3-fluoro-4-[1-(methylamino)ethenyl]aniline
PubChem CID170173670
Molecular FormulaC17H23FN2
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC NameN-(1-but-1-en-2-ylcyclobutyl)-3-fluoro-4-[1-(methylamino)ethenyl]aniline
SMILESC=C(NC)c1ccc(NC2(C(=C)CC)CCC2)cc1F
InChIInChI=1S/C17H23FN2/c1-5-12(2)17(9-6-10-17)20-14-7-8-15(13(3)19-4)16(18)11-14/h7-8,11,19-20H,2-3,5-6,9-10H2,1,4H3
InChIKeyKLCAUMMZBHJVCD-UHFFFAOYSA-N
XLogP4.32
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-methyl-4-[(1-propanoylcyclobutyl)amino]benzamide
CID 170173664
ethyl 4-[(1-ethoxycarbonylcyclobutyl)amino]-2-fluorobenzoate
CID 175249459
3-fluoro-4-[1-(methylamino)ethenyl]aniline
CID 59420225
2-fluoro-N-methyl-4-[[1-(oxomethyl)cyclobutyl]amino]benzamide;yttrium
CID 153370073
4-[(1-cyanocyclohexyl)amino]-2-fluoro-N-methylbenzamide
CID 118398490
2-fluoro-4-[(1-isocyanocyclopentyl)amino]-N-methylbenzamide
CID 123687017
1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid
CID 114990350
methyl (3R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylate
CID 118213844
4-[(1-ethylcyclopentanecarbonyl)amino]-2-fluorobenzoic acid
CID 103925771
4-[(1-ethylcyclopentyl)methylamino]-2-fluorobenzoic acid
CID 114126371
methyl 2-fluoro-4-[2-(methylamino)ethylamino]benzoate
CID 163518462
2-fluoro-N-methyl-4-[(2-methyl-1-oxopropan-2-yl)amino]benzamide
CID 88957064

Frequently Asked Questions

What is the IUPAC name of N-(1-but-1-en-2-ylcyclobutyl)-3-fluoro-4-[1-(methylamino)ethenyl]aniline?
The IUPAC name of N-(1-but-1-en-2-ylcyclobutyl)-3-fluoro-4-[1-(methylamino)ethenyl]aniline (CID 170173670) is N-(1-but-1-en-2-ylcyclobutyl)-3-fluoro-4-[1-(methylamino)ethenyl]aniline.
What is the SMILES notation for N-(1-but-1-en-2-ylcyclobutyl)-3-fluoro-4-[1-(methylamino)ethenyl]aniline?
The canonical SMILES for N-(1-but-1-en-2-ylcyclobutyl)-3-fluoro-4-[1-(methylamino)ethenyl]aniline is C=C(NC)c1ccc(NC2(C(=C)CC)CCC2)cc1F.
What is the InChIKey of N-(1-but-1-en-2-ylcyclobutyl)-3-fluoro-4-[1-(methylamino)ethenyl]aniline?
The InChIKey is KLCAUMMZBHJVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2/c1-5-12(2)17(9-6-10-17)20-14-7-8-15(13(3)19-4)16(18)11-14/h7-8,11,19-20H,2-3,5-6,9-10H2,1,4H3.
What are the key properties of N-(1-but-1-en-2-ylcyclobutyl)-3-fluoro-4-[1-(methylamino)ethenyl]aniline?
N-(1-but-1-en-2-ylcyclobutyl)-3-fluoro-4-[1-(methylamino)ethenyl]aniline has a molecular weight of 274.38 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-but-1-en-2-ylcyclobutyl)-3-fluoro-4-[1-(methylamino)ethenyl]aniline is sourced from PubChem (CID 170173670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).