3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile

C15H14N4O2 — CID 104713885

IUPAC3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NCCc2ccc(N)cc2)c1
InChIInChI=1S/C15H14N4O2/c16-10-12-3-6-15(19(20)21)14(9-12)18-8-7-11-1-4-13(17)5-2-11/h1-6,9,18H,7-8,17H2
InChIKeyCFUBEYPUBJVHFK-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.70
Rot. Bonds5

About 3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile

3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile (PubChem CID 104713885) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile
PubChem CID104713885
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NCCc2ccc(N)cc2)c1
InChIInChI=1S/C15H14N4O2/c16-10-12-3-6-15(19(20)21)14(9-12)18-8-7-11-1-4-13(17)5-2-11/h1-6,9,18H,7-8,17H2
InChIKeyCFUBEYPUBJVHFK-UHFFFAOYSA-N
XLogP2.70
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-3-(2-phenylethylamino)benzonitrile
CID 22125499
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491
4-nitro-3-(2-thiophen-3-ylethylamino)benzonitrile
CID 104713559
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile
CID 133455288
4-nitro-3-(propylamino)benzonitrile
CID 115763494
4-(5-cyano-2-nitroanilino)butanamide
CID 104713484
5-(5-cyano-2-nitroanilino)pentanamide
CID 106239115
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
3-(2-methylsulfinylethylamino)-4-nitrobenzonitrile
CID 113462765
3-[[(E)-4-aminobut-2-enyl]amino]-4-nitrobenzonitrile
CID 104713993
3-(hex-5-ynylamino)-4-nitrobenzonitrile
CID 113462827
4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 104858349

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile?
The IUPAC name of 3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile (CID 104713885) is 3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(NCCc2ccc(N)cc2)c1.
What is the InChIKey of 3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile?
The InChIKey is CFUBEYPUBJVHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c16-10-12-3-6-15(19(20)21)14(9-12)18-8-7-11-1-4-13(17)5-2-11/h1-6,9,18H,7-8,17H2.
What are the key properties of 3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile?
3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile has a molecular weight of 282.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile is sourced from PubChem (CID 104713885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).