4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile

C14H19N3O3 — CID 107153174

IUPAC4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile
SMILESCC(C)(C)CC(O)CNc1ccc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O3/c1-14(2,3)7-12(18)9-16-11-5-4-10(8-15)13(6-11)17(19)20/h4-6,12,16,18H,7,9H2,1-3H3
InChIKeyOUEPPIUJIGVVDF-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.68
Rot. Bonds5

About 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile

4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile (PubChem CID 107153174) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile
PubChem CID107153174
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile
SMILESCC(C)(C)CC(O)CNc1ccc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O3/c1-14(2,3)7-12(18)9-16-11-5-4-10(8-15)13(6-11)17(19)20/h4-6,12,16,18H,7,9H2,1-3H3
InChIKeyOUEPPIUJIGVVDF-UHFFFAOYSA-N
XLogP2.68
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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'}

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Related Compounds

4-(2-hydroxypentylamino)-2-nitrobenzonitrile
CID 113495881
5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322
4-(hydroxyamino)-2-nitrobenzonitrile
CID 130500631
5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile
CID 97309114
2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 115519692
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
2-nitro-4-(pent-4-ynylamino)benzonitrile
CID 106222296
1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153103
5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
CID 115500143
2-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methylbenzonitrile
CID 107931329
2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile
CID 113477513
1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153138

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile?
The IUPAC name of 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile (CID 107153174) is 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile is CC(C)(C)CC(O)CNc1ccc(C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile?
The InChIKey is OUEPPIUJIGVVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-14(2,3)7-12(18)9-16-11-5-4-10(8-15)13(6-11)17(19)20/h4-6,12,16,18H,7,9H2,1-3H3.
What are the key properties of 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile?
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile has a molecular weight of 277.32 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 107153174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).