4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile

C15H17N3O — CID 62034878

IUPAC4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile
SMILESCCN(CC(=O)c1ccc(C#N)cc1)CC(C)C#N
InChIInChI=1S/C15H17N3O/c1-3-18(10-12(2)8-16)11-15(19)14-6-4-13(9-17)5-7-14/h4-7,12H,3,10-11H2,1-2H3
InChIKeyWNAPFTDXSAKMNK-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.22
Rot. Bonds6

About 4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile

4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile (PubChem CID 62034878) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile
PubChem CID62034878
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile
SMILESCCN(CC(=O)c1ccc(C#N)cc1)CC(C)C#N
InChIInChI=1S/C15H17N3O/c1-3-18(10-12(2)8-16)11-15(19)14-6-4-13(9-17)5-7-14/h4-7,12H,3,10-11H2,1-2H3
InChIKeyWNAPFTDXSAKMNK-UHFFFAOYSA-N
XLogP2.22
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
CID 62036012
4-cyano-N-(2-cyanopropyl)-N-methylbenzamide
CID 47205390
3-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
CID 62036198
4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile
CID 54999693
4-[2-[ethyl(thiophen-2-ylmethyl)amino]acetyl]benzonitrile
CID 62035390
3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile
CID 62036399
3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile
CID 62051504
2-[2-cyanopropyl(ethyl)amino]-N,N-diethylacetamide
CID 60585362
2-[2-cyanopropyl(ethyl)amino]-N,N-dimethylacetamide
CID 61450794
4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile
CID 78974112
2-[ethyl(2-methylbutyl)amino]-1-(4-methylphenyl)ethanone
CID 79477665
4-cyano-N-[5-(diethylamino)pentan-2-yl]benzamide
CID 24708648

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile?
The IUPAC name of 4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile (CID 62034878) is 4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile is CCN(CC(=O)c1ccc(C#N)cc1)CC(C)C#N.
What is the InChIKey of 4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile?
The InChIKey is WNAPFTDXSAKMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-3-18(10-12(2)8-16)11-15(19)14-6-4-13(9-17)5-7-14/h4-7,12H,3,10-11H2,1-2H3.
What are the key properties of 4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile?
4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile has a molecular weight of 255.32 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile is sourced from PubChem (CID 62034878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).