3-chloro-4-(pent-4-ynylamino)benzonitrile

C12H11ClN2 — CID 103878417

IUPAC3-chloro-4-(pent-4-ynylamino)benzonitrile
SMILESC#CCCCNc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H11ClN2/c1-2-3-4-7-15-12-6-5-10(9-14)8-11(12)13/h1,5-6,8,15H,3-4,7H2
InChIKeyAGBITSLCYAVYJL-UHFFFAOYSA-N
MW218.69 g/mol
LogP3.04
Rot. Bonds4

About 3-chloro-4-(pent-4-ynylamino)benzonitrile

3-chloro-4-(pent-4-ynylamino)benzonitrile (PubChem CID 103878417) has the molecular formula C12H11ClN2 and a molecular weight of 218.69 g/mol. Its IUPAC name is 3-chloro-4-(pent-4-ynylamino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(pent-4-ynylamino)benzonitrile
PubChem CID103878417
Molecular FormulaC12H11ClN2
Molecular Weight218.69 g/mol
Exact Mass218.06
IUPAC Name3-chloro-4-(pent-4-ynylamino)benzonitrile
SMILESC#CCCCNc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H11ClN2/c1-2-3-4-7-15-12-6-5-10(9-14)8-11(12)13/h1,5-6,8,15H,3-4,7H2
InChIKeyAGBITSLCYAVYJL-UHFFFAOYSA-N
XLogP3.04
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.69
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(3-cyanopropylamino)benzonitrile
CID 107807813
2-chloro-4-nitro-N-pent-4-ynylaniline
CID 103704363
3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile
CID 107807876
3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 55181973
3-(pent-4-ynylamino)benzonitrile
CID 115871888
3-(hex-5-ynylamino)-4-nitrobenzonitrile
CID 113462827
3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile
CID 63511053
3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile
CID 63511428
2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide
CID 104919304
3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 113430538
4-(2-aminopropylamino)-3-chlorobenzonitrile
CID 63732969
4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile
CID 106399082

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(pent-4-ynylamino)benzonitrile?
The IUPAC name of 3-chloro-4-(pent-4-ynylamino)benzonitrile (CID 103878417) is 3-chloro-4-(pent-4-ynylamino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(pent-4-ynylamino)benzonitrile?
The canonical SMILES for 3-chloro-4-(pent-4-ynylamino)benzonitrile is C#CCCCNc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-(pent-4-ynylamino)benzonitrile?
The InChIKey is AGBITSLCYAVYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2/c1-2-3-4-7-15-12-6-5-10(9-14)8-11(12)13/h1,5-6,8,15H,3-4,7H2.
What are the key properties of 3-chloro-4-(pent-4-ynylamino)benzonitrile?
3-chloro-4-(pent-4-ynylamino)benzonitrile has a molecular weight of 218.69 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(pent-4-ynylamino)benzonitrile is sourced from PubChem (CID 103878417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).