5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile

C14H19N3O3 — CID 75523727

IUPAC5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile
SMILESCCC(C)(CNc1ccc([N+](=O)[O-])c(C#N)c1)C(C)O
InChIInChI=1S/C14H19N3O3/c1-4-14(3,10(2)18)9-16-12-5-6-13(17(19)20)11(7-12)8-15/h5-7,10,16,18H,4,9H2,1-3H3
InChIKeyLCXMNNZSFKMLEK-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.68
Rot. Bonds6

About 5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile

5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile (PubChem CID 75523727) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile
PubChem CID75523727
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile
SMILESCCC(C)(CNc1ccc([N+](=O)[O-])c(C#N)c1)C(C)O
InChIInChI=1S/C14H19N3O3/c1-4-14(3,10(2)18)9-16-12-5-6-13(17(19)20)11(7-12)8-15/h5-7,10,16,18H,4,9H2,1-3H3
InChIKeyLCXMNNZSFKMLEK-UHFFFAOYSA-N
XLogP2.68
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.68
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'}

Analyze 5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile
CID 97309114
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile
CID 107865834
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200
2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid
CID 115499955
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
2-nitro-5-(2-phenylpropylamino)benzonitrile
CID 104591522
5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
CID 115500143
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile
CID 115500583
N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
CID 113324174

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile (CID 75523727) is 5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile is CCC(C)(CNc1ccc([N+](=O)[O-])c(C#N)c1)C(C)O.
What is the InChIKey of 5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile?
The InChIKey is LCXMNNZSFKMLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-4-14(3,10(2)18)9-16-12-5-6-13(17(19)20)11(7-12)8-15/h5-7,10,16,18H,4,9H2,1-3H3.
What are the key properties of 5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile?
5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile has a molecular weight of 277.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 75523727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).