3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile

C16H15N3O2 — CID 106900130

IUPAC3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile
SMILESCCc1ccc(CNc2cccc(C#N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O2/c1-2-12-6-8-13(9-7-12)11-18-15-5-3-4-14(10-17)16(15)19(20)21/h3-9,18H,2,11H2,1H3
InChIKeyHIVMDFYUPKLPAK-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.64
Rot. Bonds5

About 3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile

3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile (PubChem CID 106900130) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile
PubChem CID106900130
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile
SMILESCCc1ccc(CNc2cccc(C#N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O2/c1-2-12-6-8-13(9-7-12)11-18-15-5-3-4-14(10-17)16(15)19(20)21/h3-9,18H,2,11H2,1H3
InChIKeyHIVMDFYUPKLPAK-UHFFFAOYSA-N
XLogP3.64
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 114332529
2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile
CID 104717708
3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile
CID 104717896
2-(3-cyano-2-nitroanilino)-N-ethylacetamide
CID 104717679
2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile
CID 104718022
2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide
CID 113444929
3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
CID 104717341
ethyl 3-(3-cyano-2-nitroanilino)propanoate
CID 113444888
2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 107803143
3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile
CID 107153419
3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80784770
1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine
CID 80750618

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile?
The IUPAC name of 3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile (CID 106900130) is 3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile?
The canonical SMILES for 3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile is CCc1ccc(CNc2cccc(C#N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile?
The InChIKey is HIVMDFYUPKLPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-2-12-6-8-13(9-7-12)11-18-15-5-3-4-14(10-17)16(15)19(20)21/h3-9,18H,2,11H2,1H3.
What are the key properties of 3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile?
3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile has a molecular weight of 281.31 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 106900130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).