4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile

C14H20N4O2 — CID 103721000

IUPAC4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile
SMILESCCCN(CC)CCNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O2/c1-3-8-17(4-2)9-7-16-13-6-5-12(11-15)10-14(13)18(19)20/h5-6,10,16H,3-4,7-9H2,1-2H3
InChIKeyNQDAIBRNHRIVMT-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.61
Rot. Bonds8

About 4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile

4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile (PubChem CID 103721000) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile
PubChem CID103721000
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile
SMILESCCCN(CC)CCNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O2/c1-3-8-17(4-2)9-7-16-13-6-5-12(11-15)10-14(13)18(19)20/h5-6,10,16H,3-4,7-9H2,1-2H3
InChIKeyNQDAIBRNHRIVMT-UHFFFAOYSA-N
XLogP2.61
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.61
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-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
4-(2-butoxyethylamino)-3-nitrobenzonitrile
CID 61175482
4-nitro-3-(propylamino)benzonitrile
CID 115763494
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-(ethylamino)-3-nitrobenzonitrile;formic acid
CID 143924089
4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
CID 115620462
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-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile (CID 103721000) is 4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile is CCCN(CC)CCNc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile?
The InChIKey is NQDAIBRNHRIVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-3-8-17(4-2)9-7-16-13-6-5-12(11-15)10-14(13)18(19)20/h5-6,10,16H,3-4,7-9H2,1-2H3.
What are the key properties of 4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile?
4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile has a molecular weight of 276.34 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 103721000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).