4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile

C17H17N3O3 — CID 34043609

IUPAC4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile
SMILESCc1ccc(OCCNc2ccc(C#N)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H17N3O3/c1-12-3-6-17(13(2)9-12)23-8-7-19-15-5-4-14(11-18)10-16(15)20(21)22/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyNRTZZABIORVENJ-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.57
Rot. Bonds6

About 4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile

4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile (PubChem CID 34043609) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile
PubChem CID34043609
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile
SMILESCc1ccc(OCCNc2ccc(C#N)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H17N3O3/c1-12-3-6-17(13(2)9-12)23-8-7-19-15-5-4-14(11-18)10-16(15)20(21)22/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyNRTZZABIORVENJ-UHFFFAOYSA-N
XLogP3.57
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile
CID 16960803
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-(2-butoxyethylamino)-3-nitrobenzonitrile
CID 61175482
4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile
CID 19828933
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile
CID 133289758
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
3-nitro-4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile
CID 133398771
4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
CID 115620462
tert-butyl N-[2-(4-cyano-2-nitroanilino)ethyl]carbamate
CID 103628265

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile (CID 34043609) is 4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile is Cc1ccc(OCCNc2ccc(C#N)cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile?
The InChIKey is NRTZZABIORVENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-12-3-6-17(13(2)9-12)23-8-7-19-15-5-4-14(11-18)10-16(15)20(21)22/h3-6,9-10,19H,7-8H2,1-2H3.
What are the key properties of 4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile?
4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile has a molecular weight of 311.34 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 34043609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).