3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile

C13H15N3O — CID 4243106

IUPAC3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile
SMILESCOc1cccc(N(CCC#N)CCC#N)c1
InChIInChI=1S/C13H15N3O/c1-17-13-6-2-5-12(11-13)16(9-3-7-14)10-4-8-15/h2,5-6,11H,3-4,9-10H2,1H3
InChIKeyMKNCWYPMMGPLLE-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.33
Rot. Bonds6

About 3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile

3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile (PubChem CID 4243106) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile.

Molecular Properties

Compound Name3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile
PubChem CID4243106
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile
SMILESCOc1cccc(N(CCC#N)CCC#N)c1
InChIInChI=1S/C13H15N3O/c1-17-13-6-2-5-12(11-13)16(9-3-7-14)10-4-8-15/h2,5-6,11H,3-4,9-10H2,1H3
InChIKeyMKNCWYPMMGPLLE-UHFFFAOYSA-N
XLogP2.33
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-ethyl-3-methoxyanilino)propanenitrile
CID 53425340
3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile
CID 20552649
3-methoxy-N,N-bis[2-(2-methoxyethoxy)ethyl]aniline
CID 156565420
N,N-bis(2-cyanoethyl)-3-methoxybenzamide
CID 4626859
3-methoxy-N-[2-(2-methoxyethoxy)ethyl]-N-(2-methoxyethyl)aniline
CID 166462130
chloro-(3-methoxyphenyl)cyanamide
CID 154075704
3-[2-cyanoethyl(naphthalen-2-yl)amino]propanenitrile
CID 21330987
1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene
CID 47164741
N,N-bis(2-cyanoethyl)-2-(3-methoxyphenyl)acetamide
CID 51185583
3-methoxy-N,N-disilylaniline
CID 149149494
3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile
CID 22761568
4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile
CID 60690539

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile?
The IUPAC name of 3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile (CID 4243106) is 3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile.
What is the SMILES notation for 3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile?
The canonical SMILES for 3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile is COc1cccc(N(CCC#N)CCC#N)c1.
What is the InChIKey of 3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile?
The InChIKey is MKNCWYPMMGPLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-17-13-6-2-5-12(11-13)16(9-3-7-14)10-4-8-15/h2,5-6,11H,3-4,9-10H2,1H3.
What are the key properties of 3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile?
3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile has a molecular weight of 229.28 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile is sourced from PubChem (CID 4243106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).