5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile

C15H14N4O2 — CID 116650565

IUPAC5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile
SMILESCC(Nc1ccc([N+](=O)[O-])c(C#N)c1)c1ccc(N)cc1
InChIInChI=1S/C15H14N4O2/c1-10(11-2-4-13(17)5-3-11)18-14-6-7-15(19(20)21)12(8-14)9-16/h2-8,10,18H,17H2,1H3
InChIKeyHJAVSACYXLLJMT-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.22
Rot. Bonds4

About 5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile

5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile (PubChem CID 116650565) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile
PubChem CID116650565
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile
SMILESCC(Nc1ccc([N+](=O)[O-])c(C#N)c1)c1ccc(N)cc1
InChIInChI=1S/C15H14N4O2/c1-10(11-2-4-13(17)5-3-11)18-14-6-7-15(19(20)21)12(8-14)9-16/h2-8,10,18H,17H2,1H3
InChIKeyHJAVSACYXLLJMT-UHFFFAOYSA-N
XLogP3.22
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-nitro-5-propan-2-ylbenzonitrile
CID 100963233
N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline
CID 116650528
5-amino-2-nitrobenzonitrile
CID 53400683
N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline
CID 116650602
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
2-nitro-5-(3-propan-2-ylanilino)benzonitrile
CID 115500919
5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787
5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile
CID 115500230
4-[1-(4-aminophenyl)ethylamino]benzonitrile
CID 60869452
5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322
2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 116650598
2-nitro-5-(octan-2-ylamino)benzonitrile
CID 115500236

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile (CID 116650565) is 5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile is CC(Nc1ccc([N+](=O)[O-])c(C#N)c1)c1ccc(N)cc1.
What is the InChIKey of 5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile?
The InChIKey is HJAVSACYXLLJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-10(11-2-4-13(17)5-3-11)18-14-6-7-15(19(20)21)12(8-14)9-16/h2-8,10,18H,17H2,1H3.
What are the key properties of 5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile?
5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile has a molecular weight of 282.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 116650565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).