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

C13H18N4O2 — CID 39771853

IUPAC4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
SMILESCCN(CC)CCNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O2/c1-3-16(4-2)8-7-15-12-6-5-11(10-14)9-13(12)17(18)19/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyGLITUNCJXWTCCD-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.22
Rot. Bonds7

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

4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile (PubChem CID 39771853) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
PubChem CID39771853
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
SMILESCCN(CC)CCNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O2/c1-3-16(4-2)8-7-15-12-6-5-11(10-14)9-13(12)17(18)19/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyGLITUNCJXWTCCD-UHFFFAOYSA-N
XLogP2.22
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.22
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-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile
CID 103721000
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-(2-butoxyethylamino)-3-nitrobenzonitrile
CID 61175482
4-(ethylamino)-3-nitrobenzonitrile;formic acid
CID 143924089
4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
CID 115620462
4-nitro-3-(propylamino)benzonitrile
CID 115763494
4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
CID 80539410
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile
CID 133455288
4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile
CID 19828933

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile (CID 39771853) is 4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile is CCN(CC)CCNc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile?
The InChIKey is GLITUNCJXWTCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-3-16(4-2)8-7-15-12-6-5-11(10-14)9-13(12)17(18)19/h5-6,9,15H,3-4,7-8H2,1-2H3.
What are the key properties of 4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile?
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile has a molecular weight of 262.31 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 39771853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).