N-butyl-2-ethanimidoyl-3-fluoro-5-methylaniline;ethane

C17H31FN2 — CID 176566073

IUPACN-butyl-2-ethanimidoyl-3-fluoro-5-methylaniline;ethane
SMILESCC.CC.[H]/N=C(\C)c1c(F)cc(C)cc1NCCCC
InChIInChI=1S/C13H19FN2.2C2H6/c1-4-5-6-16-12-8-9(2)7-11(14)13(12)10(3)15;2*1-2/h7-8,15-16H,4-6H2,1-3H3;2*1-2H3/b15-10+;;
InChIKeyWBANBBIHOCLBQE-OVWKBUNZSA-N
MW282.45 g/mol
LogP5.79
Rot. Bonds5

About N-butyl-2-ethanimidoyl-3-fluoro-5-methylaniline;ethane

N-butyl-2-ethanimidoyl-3-fluoro-5-methylaniline;ethane (PubChem CID 176566073) has the molecular formula C17H31FN2 and a molecular weight of 282.45 g/mol. Its IUPAC name is N-butyl-2-ethanimidoyl-3-fluoro-5-methylaniline;ethane.

Molecular Properties

Compound NameN-butyl-2-ethanimidoyl-3-fluoro-5-methylaniline;ethane
PubChem CID176566073
Molecular FormulaC17H31FN2
Molecular Weight282.45 g/mol
Exact Mass282.25
IUPAC NameN-butyl-2-ethanimidoyl-3-fluoro-5-methylaniline;ethane
SMILESCC.CC.[H]/N=C(\C)c1c(F)cc(C)cc1NCCCC
InChIInChI=1S/C13H19FN2.2C2H6/c1-4-5-6-16-12-8-9(2)7-11(14)13(12)10(3)15;2*1-2/h7-8,15-16H,4-6H2,1-3H3;2*1-2H3/b15-10+;;
InChIKeyWBANBBIHOCLBQE-OVWKBUNZSA-N
XLogP5.79
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.45
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-ethanimidoyl-N-ethyl-3-fluoro-5-methylaniline
CID 176566452
ethane;N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)oxetan-3-amine
CID 176566077
ethane;methyl N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)carbamate
CID 176566890
N-butyl-2-fluoro-5-methylaniline
CID 28877664
1,3-difluoro-2,5-dimethylbenzene;hexane
CID 144528127
4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine
CID 103590438
N-(3-amino-2-ethanimidoyl-5-methylphenyl)acetamide
CID 176566184
2-(butylamino)-5-methylbenzoic acid
CID 18802498
N-butyl-2-fluoro-6-methylpyridin-4-amine;ethane
CID 172632232
1-N,4-N-dibutyl-2,3-dimethylbenzene-1,4-diamine
CID 19915579
2-(butylamino)-4-methylbenzaldehyde
CID 154316528
5-bromo-4-fluoro-2-methyl-N-nonylaniline
CID 107591959

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-ethanimidoyl-3-fluoro-5-methylaniline;ethane?
The IUPAC name of N-butyl-2-ethanimidoyl-3-fluoro-5-methylaniline;ethane (CID 176566073) is N-butyl-2-ethanimidoyl-3-fluoro-5-methylaniline;ethane.
What is the SMILES notation for N-butyl-2-ethanimidoyl-3-fluoro-5-methylaniline;ethane?
The canonical SMILES for N-butyl-2-ethanimidoyl-3-fluoro-5-methylaniline;ethane is CC.CC.[H]/N=C(\C)c1c(F)cc(C)cc1NCCCC.
What is the InChIKey of N-butyl-2-ethanimidoyl-3-fluoro-5-methylaniline;ethane?
The InChIKey is WBANBBIHOCLBQE-OVWKBUNZSA-N. The full InChI is InChI=1S/C13H19FN2.2C2H6/c1-4-5-6-16-12-8-9(2)7-11(14)13(12)10(3)15;2*1-2/h7-8,15-16H,4-6H2,1-3H3;2*1-2H3/b15-10+;;.
What are the key properties of N-butyl-2-ethanimidoyl-3-fluoro-5-methylaniline;ethane?
N-butyl-2-ethanimidoyl-3-fluoro-5-methylaniline;ethane has a molecular weight of 282.45 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-ethanimidoyl-3-fluoro-5-methylaniline;ethane is sourced from PubChem (CID 176566073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).