3-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]benzonitrile

C11H13ClN2O — CID 63093953

IUPAC3-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]benzonitrile
SMILESCC(C)(CO)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C11H13ClN2O/c1-11(2,7-15)14-10-4-3-8(6-13)5-9(10)12/h3-5,14-15H,7H2,1-2H3
InChIKeyWKAQXYKJHWRIHC-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.39
Rot. Bonds3

About 3-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]benzonitrile

3-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]benzonitrile (PubChem CID 63093953) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 3-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]benzonitrile
PubChem CID63093953
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name3-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]benzonitrile
SMILESCC(C)(CO)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C11H13ClN2O/c1-11(2,7-15)14-10-4-3-8(6-13)5-9(10)12/h3-5,14-15H,7H2,1-2H3
InChIKeyWKAQXYKJHWRIHC-UHFFFAOYSA-N
XLogP2.39
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 63510817
3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 54573883
2-(2-chloro-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid
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3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile
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3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile
CID 107807498
3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile
CID 107807876
3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
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3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
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3-chloro-4-(3-cyanopropylamino)benzonitrile
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4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile
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4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 80539631

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]benzonitrile (CID 63093953) is 3-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]benzonitrile is CC(C)(CO)Nc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]benzonitrile?
The InChIKey is WKAQXYKJHWRIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-11(2,7-15)14-10-4-3-8(6-13)5-9(10)12/h3-5,14-15H,7H2,1-2H3.
What are the key properties of 3-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]benzonitrile?
3-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]benzonitrile has a molecular weight of 224.69 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]benzonitrile is sourced from PubChem (CID 63093953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).