3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile

C13H17N3O3 — CID 104713774

IUPAC3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile
SMILESCCC(CCO)CNc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-2-10(5-6-17)9-15-12-7-11(8-14)3-4-13(12)16(18)19/h3-4,7,10,15,17H,2,5-6,9H2,1H3
InChIKeyCAIAFUAOSZTOMZ-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.29
Rot. Bonds7

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

3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile (PubChem CID 104713774) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile
PubChem CID104713774
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile
SMILESCCC(CCO)CNc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-2-10(5-6-17)9-15-12-7-11(8-14)3-4-13(12)16(18)19/h3-4,7,10,15,17H,2,5-6,9H2,1H3
InChIKeyCAIAFUAOSZTOMZ-UHFFFAOYSA-N
XLogP2.29
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
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

2-[(5-cyano-2-nitroanilino)methyl]butanoic acid
CID 104712956
6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471860
3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 82713076
4-nitro-3-(propylamino)benzonitrile
CID 115763494
3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile
CID 104713455
4-nitro-3-(2-phenylpropylamino)benzonitrile
CID 104713844
3-[2-(2-hydroxyethyl)pentylamino]-4-nitrobenzoic acid
CID 106115581
2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide
CID 104713474
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
ethyl 2-(5-cyano-2-nitroanilino)acetate
CID 104713478
3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 102816897
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile?
The IUPAC name of 3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile (CID 104713774) is 3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile is CCC(CCO)CNc1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile?
The InChIKey is CAIAFUAOSZTOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-10(5-6-17)9-15-12-7-11(8-14)3-4-13(12)16(18)19/h3-4,7,10,15,17H,2,5-6,9H2,1H3.
What are the key properties of 3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile?
3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile is sourced from PubChem (CID 104713774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).