3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile

C14H20N4 — CID 167055822

IUPAC3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile
SMILESC=C(C)Nc1cc(N(CC)CCC#N)ccc1N
InChIInChI=1S/C14H20N4/c1-4-18(9-5-8-15)12-6-7-13(16)14(10-12)17-11(2)3/h6-7,10,17H,2,4-5,9,16H2,1,3H3
InChIKeyKIFOGZPJUNGJSM-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.95
Rot. Bonds6

About 3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile

3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile (PubChem CID 167055822) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile.

Molecular Properties

Compound Name3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile
PubChem CID167055822
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile
SMILESC=C(C)Nc1cc(N(CC)CCC#N)ccc1N
InChIInChI=1S/C14H20N4/c1-4-18(9-5-8-15)12-6-7-13(16)14(10-12)17-11(2)3/h6-7,10,17H,2,4-5,9,16H2,1,3H3
InChIKeyKIFOGZPJUNGJSM-UHFFFAOYSA-N
XLogP2.95
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-amino-5-[2-cyanoethyl(ethyl)amino]phenyl]acetamide
CID 155150500
3-(2-amino-N-ethyl-5-fluoroanilino)propanenitrile
CID 62377139
methyl 2-(3-acetamido-4-amino-N-ethylanilino)acetate
CID 129215644
2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile
CID 3944015
3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile
CID 62532506
2-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 62944335
2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate
CID 134354679
4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide
CID 63356818
3-(N-ethyl-3-methoxyanilino)propanenitrile
CID 53425340
3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile
CID 114057853
3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile
CID 86294802
3-(4-amino-N-ethyl-2-fluoro-5-methoxyanilino)propanenitrile
CID 107259021

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile?
The IUPAC name of 3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile (CID 167055822) is 3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile.
What is the SMILES notation for 3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile?
The canonical SMILES for 3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile is C=C(C)Nc1cc(N(CC)CCC#N)ccc1N.
What is the InChIKey of 3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile?
The InChIKey is KIFOGZPJUNGJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-4-18(9-5-8-15)12-6-7-13(16)14(10-12)17-11(2)3/h6-7,10,17H,2,4-5,9,16H2,1,3H3.
What are the key properties of 3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile?
3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile has a molecular weight of 244.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile is sourced from PubChem (CID 167055822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).