3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile

C16H16N4O2 — CID 133478637

IUPAC3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile
SMILESCN(CCNc1cc(C#N)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H16N4O2/c1-19(14-5-3-2-4-6-14)10-9-18-15-11-13(12-17)7-8-16(15)20(21)22/h2-8,11,18H,9-10H2,1H3
InChIKeyZSECCFXWSUYNEQ-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.01
Rot. Bonds6

About 3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile

3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile (PubChem CID 133478637) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile
PubChem CID133478637
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile
SMILESCN(CCNc1cc(C#N)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H16N4O2/c1-19(14-5-3-2-4-6-14)10-9-18-15-11-13(12-17)7-8-16(15)20(21)22/h2-8,11,18H,9-10H2,1H3
InChIKeyZSECCFXWSUYNEQ-UHFFFAOYSA-N
XLogP3.01
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-nitro-3-(2-phenylethylamino)benzonitrile
CID 22125499
4-nitro-3-(propylamino)benzonitrile
CID 115763494
3-(2-methylsulfinylethylamino)-4-nitrobenzonitrile
CID 113462765
4-nitro-3-(2-phenylpropylamino)benzonitrile
CID 104713844
4-(5-cyano-2-nitroanilino)butanoic acid
CID 113444348
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
3-(hex-5-ynylamino)-4-nitrobenzonitrile
CID 113462827
3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile
CID 63511053
4-(5-cyano-2-nitroanilino)butanamide
CID 104713484
4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile
CID 103721000
3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile
CID 104713885

Frequently Asked Questions

What is the IUPAC name of 3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile?
The IUPAC name of 3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile (CID 133478637) is 3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile is CN(CCNc1cc(C#N)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile?
The InChIKey is ZSECCFXWSUYNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-19(14-5-3-2-4-6-14)10-9-18-15-11-13(12-17)7-8-16(15)20(21)22/h2-8,11,18H,9-10H2,1H3.
What are the key properties of 3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile?
3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile has a molecular weight of 296.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile is sourced from PubChem (CID 133478637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).