3-chloro-4-(hex-1-yn-3-ylamino)benzonitrile

C13H13ClN2 — CID 106230863

IUPAC3-chloro-4-(hex-1-yn-3-ylamino)benzonitrile
SMILESC#CC(CCC)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H13ClN2/c1-3-5-11(4-2)16-13-7-6-10(9-15)8-12(13)14/h2,6-8,11,16H,3,5H2,1H3
InChIKeyCWHMUUAIMNVAML-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.43
Rot. Bonds4

About 3-chloro-4-(hex-1-yn-3-ylamino)benzonitrile

3-chloro-4-(hex-1-yn-3-ylamino)benzonitrile (PubChem CID 106230863) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 3-chloro-4-(hex-1-yn-3-ylamino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(hex-1-yn-3-ylamino)benzonitrile
PubChem CID106230863
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name3-chloro-4-(hex-1-yn-3-ylamino)benzonitrile
SMILESC#CC(CCC)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H13ClN2/c1-3-5-11(4-2)16-13-7-6-10(9-15)8-12(13)14/h2,6-8,11,16H,3,5H2,1H3
InChIKeyCWHMUUAIMNVAML-UHFFFAOYSA-N
XLogP3.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(hex-1-yn-3-ylamino)-3-nitrobenzonitrile
CID 114161462
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2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide
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3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83176852
3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
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2-(2-chloro-4-cyanoanilino)butanamide
CID 107807872
N-(2-chloro-4-cyanophenyl)-2-cyanopentanamide
CID 107808316
3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile
CID 107807565
2-(aminomethyl)-N-(2-chloro-4-cyanophenyl)pentanamide
CID 114003459
3-chloro-4-(dicyclopropylmethylamino)benzonitrile
CID 63094126
3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
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CID 114275946

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(hex-1-yn-3-ylamino)benzonitrile?
The IUPAC name of 3-chloro-4-(hex-1-yn-3-ylamino)benzonitrile (CID 106230863) is 3-chloro-4-(hex-1-yn-3-ylamino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(hex-1-yn-3-ylamino)benzonitrile?
The canonical SMILES for 3-chloro-4-(hex-1-yn-3-ylamino)benzonitrile is C#CC(CCC)Nc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-(hex-1-yn-3-ylamino)benzonitrile?
The InChIKey is CWHMUUAIMNVAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2/c1-3-5-11(4-2)16-13-7-6-10(9-15)8-12(13)14/h2,6-8,11,16H,3,5H2,1H3.
What are the key properties of 3-chloro-4-(hex-1-yn-3-ylamino)benzonitrile?
3-chloro-4-(hex-1-yn-3-ylamino)benzonitrile has a molecular weight of 232.71 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(hex-1-yn-3-ylamino)benzonitrile is sourced from PubChem (CID 106230863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).