4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitrobenzonitrile

C14H19N3O3 — CID 66179996

IUPAC4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitrobenzonitrile
SMILESCC(C)CC(C)(O)CNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-10(2)7-14(3,18)9-16-12-5-4-11(8-15)6-13(12)17(19)20/h4-6,10,16,18H,7,9H2,1-3H3
InChIKeyNTDQPWXFQQBKOD-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.68
Rot. Bonds6

About 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitrobenzonitrile

4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitrobenzonitrile (PubChem CID 66179996) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitrobenzonitrile
PubChem CID66179996
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitrobenzonitrile
SMILESCC(C)CC(C)(O)CNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-10(2)7-14(3,18)9-16-12-5-4-11(8-15)6-13(12)17(19)20/h4-6,10,16,18H,7,9H2,1-3H3
InChIKeyNTDQPWXFQQBKOD-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'}

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Related Compounds

3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile
CID 66180391
3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
CID 78966756
3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 106293770
4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile
CID 79563371
4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile
CID 133472159
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
CID 80539410
4-(ethylamino)-3-nitrobenzonitrile;formic acid
CID 143924089
(2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide
CID 104903546
4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile
CID 55260770

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitrobenzonitrile (CID 66179996) is 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitrobenzonitrile is CC(C)CC(C)(O)CNc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitrobenzonitrile?
The InChIKey is NTDQPWXFQQBKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10(2)7-14(3,18)9-16-12-5-4-11(8-15)6-13(12)17(19)20/h4-6,10,16,18H,7,9H2,1-3H3.
What are the key properties of 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitrobenzonitrile?
4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-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 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitrobenzonitrile is sourced from PubChem (CID 66179996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).