4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile

C13H16N4 — CID 114001772

IUPAC4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile
SMILESCN(C)CCCNc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H16N4/c1-17(2)7-3-6-16-13-5-4-11(9-14)12(8-13)10-15/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyJQZMPUFVGPRAIP-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.79
Rot. Bonds5

About 4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile

4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile (PubChem CID 114001772) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile
PubChem CID114001772
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile
SMILESCN(C)CCCNc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H16N4/c1-17(2)7-3-6-16-13-5-4-11(9-14)12(8-13)10-15/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyJQZMPUFVGPRAIP-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
CID 63673438
4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile
CID 113295496
4-(3,4-dicyanoanilino)-N-methylbutanamide
CID 114001752
2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile
CID 114139297
1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine
CID 62910379
4-[4-(dimethylamino)butylamino]pyridine-2-carbonitrile
CID 62925537
2-[3-(dimethylamino)propylamino]benzimidazolo[1,2-a]quinoline-6-carbonitrile
CID 90667022
4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile
CID 107789333
3-(3,4-dicyanoanilino)propanamide
CID 107789225
2-chloro-4-N-[3-(dimethylamino)propyl]benzene-1,4-diamine
CID 126636290
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid
CID 22228170

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile (CID 114001772) is 4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile is CN(C)CCCNc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile?
The InChIKey is JQZMPUFVGPRAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-17(2)7-3-6-16-13-5-4-11(9-14)12(8-13)10-15/h4-5,8,16H,3,6-7H2,1-2H3.
What are the key properties of 4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile?
4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile has a molecular weight of 228.30 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 114001772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).