4-(1-cyclopropylethylamino)benzene-1,2-dicarbonitrile

C13H13N3 — CID 104819789

IUPAC4-(1-cyclopropylethylamino)benzene-1,2-dicarbonitrile
SMILESCC(Nc1ccc(C#N)c(C#N)c1)C1CC1
InChIInChI=1S/C13H13N3/c1-9(10-2-3-10)16-13-5-4-11(7-14)12(6-13)8-15/h4-6,9-10,16H,2-3H2,1H3
InChIKeyUAIQWXBDLMDAOM-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.64
Rot. Bonds3

About 4-(1-cyclopropylethylamino)benzene-1,2-dicarbonitrile

4-(1-cyclopropylethylamino)benzene-1,2-dicarbonitrile (PubChem CID 104819789) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 4-(1-cyclopropylethylamino)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(1-cyclopropylethylamino)benzene-1,2-dicarbonitrile
PubChem CID104819789
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name4-(1-cyclopropylethylamino)benzene-1,2-dicarbonitrile
SMILESCC(Nc1ccc(C#N)c(C#N)c1)C1CC1
InChIInChI=1S/C13H13N3/c1-9(10-2-3-10)16-13-5-4-11(7-14)12(6-13)8-15/h4-6,9-10,16H,2-3H2,1H3
InChIKeyUAIQWXBDLMDAOM-UHFFFAOYSA-N
XLogP2.64
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-cyclohexylethylamino)benzene-1,2-dicarbonitrile
CID 107788205
2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile
CID 93300791
2-bromo-4-(1-cyclohexylethylamino)benzonitrile
CID 107276282
4-(1-cyclobutylpropan-2-ylamino)benzene-1,2-dicarbonitrile
CID 107788366
5-[1-(1-ethylpiperidin-4-yl)ethylamino]-2-fluorobenzonitrile
CID 62316616
2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
CID 43308808
3,4-dichloro-N-(1-cyclopropylethyl)aniline
CID 43110972
2-chloro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile
CID 43686795
4-(1-pyrrolidin-2-ylpropan-2-ylamino)benzene-1,2-dicarbonitrile
CID 107788363
2-[4-(1-cyclopropylethylamino)phenyl]-2-methylpropanenitrile
CID 43674409
3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline
CID 43727180
2-bromo-4-(dicyclopropylmethylamino)benzonitrile
CID 107276087

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylethylamino)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(1-cyclopropylethylamino)benzene-1,2-dicarbonitrile (CID 104819789) is 4-(1-cyclopropylethylamino)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(1-cyclopropylethylamino)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(1-cyclopropylethylamino)benzene-1,2-dicarbonitrile is CC(Nc1ccc(C#N)c(C#N)c1)C1CC1.
What is the InChIKey of 4-(1-cyclopropylethylamino)benzene-1,2-dicarbonitrile?
The InChIKey is UAIQWXBDLMDAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-9(10-2-3-10)16-13-5-4-11(7-14)12(6-13)8-15/h4-6,9-10,16H,2-3H2,1H3.
What are the key properties of 4-(1-cyclopropylethylamino)benzene-1,2-dicarbonitrile?
4-(1-cyclopropylethylamino)benzene-1,2-dicarbonitrile has a molecular weight of 211.27 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropylethylamino)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 104819789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).