3-(4-aminoanilino)propanenitrile

C9H11N3 — CID 54494405

IUPAC3-(4-aminoanilino)propanenitrile
SMILESN#CCCNc1ccc(N)cc1
InChIInChI=1S/C9H11N3/c10-6-1-7-12-9-4-2-8(11)3-5-9/h2-5,12H,1,7,11H2
InChIKeyXYAIZQKEXMDOFV-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.59
Rot. Bonds3

About 3-(4-aminoanilino)propanenitrile

3-(4-aminoanilino)propanenitrile (PubChem CID 54494405) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 3-(4-aminoanilino)propanenitrile.

Molecular Properties

Compound Name3-(4-aminoanilino)propanenitrile
PubChem CID54494405
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name3-(4-aminoanilino)propanenitrile
SMILESN#CCCNc1ccc(N)cc1
InChIInChI=1S/C9H11N3/c10-6-1-7-12-9-4-2-8(11)3-5-9/h2-5,12H,1,7,11H2
InChIKeyXYAIZQKEXMDOFV-UHFFFAOYSA-N
XLogP1.59
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[4-(aminomethyl)anilino]propanenitrile
CID 57214812
4-(2-cyanoethylamino)benzenesulfonic acid
CID 82041013
3-[4-(diethylamino)anilino]propanenitrile
CID 39261332
4-N-(2-bromoethyl)benzene-1,4-diamine
CID 70360117
4-N-(2-nitrosoethyl)benzene-1,4-diamine
CID 131970603
4-(3-cyanopropylamino)benzonitrile
CID 28582716
4-N-[3-[4-(ethylamino)anilino]propyl]benzene-1,4-diamine
CID 163689454
4-N-(6-aminohexyl)benzene-1,4-diamine
CID 150601904
4-[4-(trifluoromethyl)anilino]butanenitrile
CID 28575681
2-[4-(4-aminoanilino)phenyl]acetonitrile
CID 62302194
4-N-[4-(4-aminophenyl)butyl]benzene-1,4-diamine
CID 58212339
4-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 23104459

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminoanilino)propanenitrile?
The IUPAC name of 3-(4-aminoanilino)propanenitrile (CID 54494405) is 3-(4-aminoanilino)propanenitrile.
What is the SMILES notation for 3-(4-aminoanilino)propanenitrile?
The canonical SMILES for 3-(4-aminoanilino)propanenitrile is N#CCCNc1ccc(N)cc1.
What is the InChIKey of 3-(4-aminoanilino)propanenitrile?
The InChIKey is XYAIZQKEXMDOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c10-6-1-7-12-9-4-2-8(11)3-5-9/h2-5,12H,1,7,11H2.
What are the key properties of 3-(4-aminoanilino)propanenitrile?
3-(4-aminoanilino)propanenitrile has a molecular weight of 161.21 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminoanilino)propanenitrile is sourced from PubChem (CID 54494405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).