4-(N-ethyl-3-fluoroanilino)-2-(methylamino)butanenitrile

C13H18FN3 — CID 63027932

IUPAC4-(N-ethyl-3-fluoroanilino)-2-(methylamino)butanenitrile
SMILESCCN(CCC(C#N)NC)c1cccc(F)c1
InChIInChI=1S/C13H18FN3/c1-3-17(8-7-12(10-15)16-2)13-6-4-5-11(14)9-13/h4-6,9,12,16H,3,7-8H2,1-2H3
InChIKeyZPOUUJNJCYJSTM-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.15
Rot. Bonds6

About 4-(N-ethyl-3-fluoroanilino)-2-(methylamino)butanenitrile

4-(N-ethyl-3-fluoroanilino)-2-(methylamino)butanenitrile (PubChem CID 63027932) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-(N-ethyl-3-fluoroanilino)-2-(methylamino)butanenitrile.

Molecular Properties

Compound Name4-(N-ethyl-3-fluoroanilino)-2-(methylamino)butanenitrile
PubChem CID63027932
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC Name4-(N-ethyl-3-fluoroanilino)-2-(methylamino)butanenitrile
SMILESCCN(CCC(C#N)NC)c1cccc(F)c1
InChIInChI=1S/C13H18FN3/c1-3-17(8-7-12(10-15)16-2)13-6-4-5-11(14)9-13/h4-6,9,12,16H,3,7-8H2,1-2H3
InChIKeyZPOUUJNJCYJSTM-UHFFFAOYSA-N
XLogP2.15
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 7670
N-Isopropylaniline
CID 13032
N,N-Diethyl-p-phenylenediamine
CID 7120
N,N'-Di-sec-butyl-p-phenylenediamine
CID 7589
N-Butylaniline
CID 14310
1-(2-Fluorophenyl)piperazine
CID 70529
N,N-Diethyl-p-phenylenediamine hydrochloride
CID 75145
3-(Ethylphenylamino)propanenitrile
CID 8995
3-Anilinopropionitrile
CID 14100
1-(3-Fluorophenyl)piperazine
CID 77418
N-Allylaniline
CID 68525
N-(2-(Dimethylamino)ethyl)aniline
CID 81206

Frequently Asked Questions

What is the IUPAC name of 4-(N-ethyl-3-fluoroanilino)-2-(methylamino)butanenitrile?
The IUPAC name of 4-(N-ethyl-3-fluoroanilino)-2-(methylamino)butanenitrile (CID 63027932) is 4-(N-ethyl-3-fluoroanilino)-2-(methylamino)butanenitrile.
What is the SMILES notation for 4-(N-ethyl-3-fluoroanilino)-2-(methylamino)butanenitrile?
The canonical SMILES for 4-(N-ethyl-3-fluoroanilino)-2-(methylamino)butanenitrile is CCN(CCC(C#N)NC)c1cccc(F)c1.
What is the InChIKey of 4-(N-ethyl-3-fluoroanilino)-2-(methylamino)butanenitrile?
The InChIKey is ZPOUUJNJCYJSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3/c1-3-17(8-7-12(10-15)16-2)13-6-4-5-11(14)9-13/h4-6,9,12,16H,3,7-8H2,1-2H3.
What are the key properties of 4-(N-ethyl-3-fluoroanilino)-2-(methylamino)butanenitrile?
4-(N-ethyl-3-fluoroanilino)-2-(methylamino)butanenitrile has a molecular weight of 235.31 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-ethyl-3-fluoroanilino)-2-(methylamino)butanenitrile is sourced from PubChem (CID 63027932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).