2-[bis(2-cyanoethyl)amino]benzonitrile

C13H12N4 — CID 59557664

IUPAC2-[bis(2-cyanoethyl)amino]benzonitrile
SMILESN#CCCN(CCC#N)c1ccccc1C#N
InChIInChI=1S/C13H12N4/c14-7-3-9-17(10-4-8-15)13-6-2-1-5-12(13)11-16/h1-2,5-6H,3-4,9-10H2
InChIKeyUBUVJVNLSUWFOG-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.19
Rot. Bonds5

About 2-[bis(2-cyanoethyl)amino]benzonitrile

2-[bis(2-cyanoethyl)amino]benzonitrile (PubChem CID 59557664) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 2-[bis(2-cyanoethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-[bis(2-cyanoethyl)amino]benzonitrile
PubChem CID59557664
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name2-[bis(2-cyanoethyl)amino]benzonitrile
SMILESN#CCCN(CCC#N)c1ccccc1C#N
InChIInChI=1S/C13H12N4/c14-7-3-9-17(10-4-8-15)13-6-2-1-5-12(13)11-16/h1-2,5-6H,3-4,9-10H2
InChIKeyUBUVJVNLSUWFOG-UHFFFAOYSA-N
XLogP2.19
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-cyanoethyl)amino]benzonitrile?
The IUPAC name of 2-[bis(2-cyanoethyl)amino]benzonitrile (CID 59557664) is 2-[bis(2-cyanoethyl)amino]benzonitrile.
What is the SMILES notation for 2-[bis(2-cyanoethyl)amino]benzonitrile?
The canonical SMILES for 2-[bis(2-cyanoethyl)amino]benzonitrile is N#CCCN(CCC#N)c1ccccc1C#N.
What is the InChIKey of 2-[bis(2-cyanoethyl)amino]benzonitrile?
The InChIKey is UBUVJVNLSUWFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c14-7-3-9-17(10-4-8-15)13-6-2-1-5-12(13)11-16/h1-2,5-6H,3-4,9-10H2.
What are the key properties of 2-[bis(2-cyanoethyl)amino]benzonitrile?
2-[bis(2-cyanoethyl)amino]benzonitrile has a molecular weight of 224.27 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-cyanoethyl)amino]benzonitrile is sourced from PubChem (CID 59557664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).