4-(3-cyanopropylamino)benzonitrile

C11H11N3 — CID 28582716

IUPAC4-(3-cyanopropylamino)benzonitrile
SMILESN#CCCCNc1ccc(C#N)cc1
InChIInChI=1S/C11H11N3/c12-7-1-2-8-14-11-5-3-10(9-13)4-6-11/h3-6,14H,1-2,8H2
InChIKeyJBFJWWIUEUBOKM-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.27
Rot. Bonds4

About 4-(3-cyanopropylamino)benzonitrile

4-(3-cyanopropylamino)benzonitrile (PubChem CID 28582716) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-(3-cyanopropylamino)benzonitrile.

Molecular Properties

Compound Name4-(3-cyanopropylamino)benzonitrile
PubChem CID28582716
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name4-(3-cyanopropylamino)benzonitrile
SMILESN#CCCCNc1ccc(C#N)cc1
InChIInChI=1S/C11H11N3/c12-7-1-2-8-14-11-5-3-10(9-13)4-6-11/h3-6,14H,1-2,8H2
InChIKeyJBFJWWIUEUBOKM-UHFFFAOYSA-N
XLogP2.27
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(trifluoromethyl)anilino]butanenitrile
CID 28575681
4-(decylamino)benzonitrile
CID 23349332
4-(4-hydroxypentylamino)benzonitrile
CID 107269238
4-(4-ethoxyanilino)butanenitrile
CID 28569601
4-(4-propylanilino)butanenitrile
CID 43216271
4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile
CID 103858479
4-(4-ethylsulfanylanilino)butanenitrile
CID 115231467
3-chloro-4-(3-cyanopropylamino)benzonitrile
CID 107807813
4-[[4-(tetradecylamino)phenyl]diazenyl]benzonitrile
CID 5051990
4-(4-cyanoanilino)-N,N-dimethylbutanamide
CID 54983863
4-[(3-cyano-3-methylbutyl)amino]benzonitrile
CID 65249079
4-[2-(propylamino)ethylamino]benzonitrile
CID 62664287

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanopropylamino)benzonitrile?
The IUPAC name of 4-(3-cyanopropylamino)benzonitrile (CID 28582716) is 4-(3-cyanopropylamino)benzonitrile.
What is the SMILES notation for 4-(3-cyanopropylamino)benzonitrile?
The canonical SMILES for 4-(3-cyanopropylamino)benzonitrile is N#CCCCNc1ccc(C#N)cc1.
What is the InChIKey of 4-(3-cyanopropylamino)benzonitrile?
The InChIKey is JBFJWWIUEUBOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c12-7-1-2-8-14-11-5-3-10(9-13)4-6-11/h3-6,14H,1-2,8H2.
What are the key properties of 4-(3-cyanopropylamino)benzonitrile?
4-(3-cyanopropylamino)benzonitrile has a molecular weight of 185.23 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanopropylamino)benzonitrile is sourced from PubChem (CID 28582716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).