2-[cyano-[2-(dimethylamino)ethylamino]methyl]benzonitrile

C13H16N4 — CID 114017997

IUPAC2-[cyano-[2-(dimethylamino)ethylamino]methyl]benzonitrile
SMILESCN(C)CCNC(C#N)c1ccccc1C#N
InChIInChI=1S/C13H16N4/c1-17(2)8-7-16-13(10-15)12-6-4-3-5-11(12)9-14/h3-6,13,16H,7-8H2,1-2H3
InChIKeyIQARBYAPISWZTB-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.27
Rot. Bonds5

About 2-[cyano-[2-(dimethylamino)ethylamino]methyl]benzonitrile

2-[cyano-[2-(dimethylamino)ethylamino]methyl]benzonitrile (PubChem CID 114017997) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 2-[cyano-[2-(dimethylamino)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[cyano-[2-(dimethylamino)ethylamino]methyl]benzonitrile
PubChem CID114017997
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name2-[cyano-[2-(dimethylamino)ethylamino]methyl]benzonitrile
SMILESCN(C)CCNC(C#N)c1ccccc1C#N
InChIInChI=1S/C13H16N4/c1-17(2)8-7-16-13(10-15)12-6-4-3-5-11(12)9-14/h3-6,13,16H,7-8H2,1-2H3
InChIKeyIQARBYAPISWZTB-UHFFFAOYSA-N
XLogP1.27
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(dimethylamino)ethylamino]-2-(2-methoxyphenyl)acetonitrile
CID 54889204
2-[(2-azidoethylamino)-cyanomethyl]benzonitrile
CID 107936421
2-[2-(dimethylamino)ethylamino]-2-(2,4-dimethylphenyl)acetonitrile
CID 54889435
2-[2-(dimethylamino)ethylamino]-2-thiophen-2-ylacetonitrile
CID 61346756
2-[2-(diethylamino)ethylamino]-2-(2-fluorophenyl)acetonitrile
CID 54889234
2-[2-(diethylamino)ethylamino]-2-(2-methoxyphenyl)acetonitrile
CID 54889441
2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile
CID 54889344
2-[3-(dimethylamino)propylamino]-2-(1H-indol-3-yl)acetonitrile
CID 84817313
2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 81437582
2-[(4-bromoanilino)-cyanomethyl]benzonitrile
CID 107936305
2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 55104852
2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 55247342

Frequently Asked Questions

What is the IUPAC name of 2-[cyano-[2-(dimethylamino)ethylamino]methyl]benzonitrile?
The IUPAC name of 2-[cyano-[2-(dimethylamino)ethylamino]methyl]benzonitrile (CID 114017997) is 2-[cyano-[2-(dimethylamino)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 2-[cyano-[2-(dimethylamino)ethylamino]methyl]benzonitrile?
The canonical SMILES for 2-[cyano-[2-(dimethylamino)ethylamino]methyl]benzonitrile is CN(C)CCNC(C#N)c1ccccc1C#N.
What is the InChIKey of 2-[cyano-[2-(dimethylamino)ethylamino]methyl]benzonitrile?
The InChIKey is IQARBYAPISWZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-17(2)8-7-16-13(10-15)12-6-4-3-5-11(12)9-14/h3-6,13,16H,7-8H2,1-2H3.
What are the key properties of 2-[cyano-[2-(dimethylamino)ethylamino]methyl]benzonitrile?
2-[cyano-[2-(dimethylamino)ethylamino]methyl]benzonitrile has a molecular weight of 228.30 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano-[2-(dimethylamino)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 114017997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).