3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile

C17H15N3 — CID 24710281

IUPAC3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile
SMILESN#CCCN(Cc1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C17H15N3/c18-10-5-11-20(17-8-2-1-3-9-17)14-16-7-4-6-15(12-16)13-19/h1-4,6-9,12H,5,11,14H2
InChIKeyKJVMNMAMEQQEDH-UHFFFAOYSA-N
MW261.33 g/mol
LogP3.48
Rot. Bonds5

About 3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile

3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile (PubChem CID 24710281) has the molecular formula C17H15N3 and a molecular weight of 261.33 g/mol. Its IUPAC name is 3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile
PubChem CID24710281
Molecular FormulaC17H15N3
Molecular Weight261.33 g/mol
Exact Mass261.13
IUPAC Name3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile
SMILESN#CCCN(Cc1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C17H15N3/c18-10-5-11-20(17-8-2-1-3-9-17)14-16-7-4-6-15(12-16)13-19/h1-4,6-9,12H,5,11,14H2
InChIKeyKJVMNMAMEQQEDH-UHFFFAOYSA-N
XLogP3.48
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile
CID 105403421
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile
CID 65479429
3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile
CID 24690785
3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile
CID 29042087
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile
CID 106511326
3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]benzonitrile
CID 86911028
3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]benzonitrile
CID 20628499
3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile
CID 20552649
3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile
CID 22761568
3-[[methyl(2-phenoxyethyl)amino]methyl]benzonitrile
CID 60641547

Frequently Asked Questions

What is the IUPAC name of 3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile?
The IUPAC name of 3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile (CID 24710281) is 3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile.
What is the SMILES notation for 3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile?
The canonical SMILES for 3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile is N#CCCN(Cc1cccc(C#N)c1)c1ccccc1.
What is the InChIKey of 3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile?
The InChIKey is KJVMNMAMEQQEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3/c18-10-5-11-20(17-8-2-1-3-9-17)14-16-7-4-6-15(12-16)13-19/h1-4,6-9,12H,5,11,14H2.
What are the key properties of 3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile?
3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile has a molecular weight of 261.33 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile is sourced from PubChem (CID 24710281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).