2-(2-hydroxyanilino)-3,3-dimethylbutanenitrile

C12H16N2O — CID 14639255

IUPAC2-(2-hydroxyanilino)-3,3-dimethylbutanenitrile
SMILESCC(C)(C)C(C#N)Nc1ccccc1O
InChIInChI=1S/C12H16N2O/c1-12(2,3)11(8-13)14-9-6-4-5-7-10(9)15/h4-7,11,14-15H,1-3H3
InChIKeyTXGNINWKQSJJPW-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.74
Rot. Bonds2

About 2-(2-hydroxyanilino)-3,3-dimethylbutanenitrile

2-(2-hydroxyanilino)-3,3-dimethylbutanenitrile (PubChem CID 14639255) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-(2-hydroxyanilino)-3,3-dimethylbutanenitrile.

Molecular Properties

Compound Name2-(2-hydroxyanilino)-3,3-dimethylbutanenitrile
PubChem CID14639255
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-(2-hydroxyanilino)-3,3-dimethylbutanenitrile
SMILESCC(C)(C)C(C#N)Nc1ccccc1O
InChIInChI=1S/C12H16N2O/c1-12(2,3)11(8-13)14-9-6-4-5-7-10(9)15/h4-7,11,14-15H,1-3H3
InChIKeyTXGNINWKQSJJPW-UHFFFAOYSA-N
XLogP2.74
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2-hydroxyanilino)-2-(2-methylphenyl)acetonitrile
CID 100954414
2-(benzylamino)-3,3-dimethylbutanenitrile
CID 10679630
2-(4-bromoanilino)-3,3-dimethylbutanenitrile
CID 61326619
(2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile
CID 101095411
2-[(2-hydroxy-1-phenylethyl)amino]-3,3-dimethylbutanenitrile
CID 76810844
2-(tert-butylamino)phenol
CID 70671108
2-[(1-amino-3-methylbutan-2-yl)amino]phenol
CID 105448271
2-(1-aminopropan-2-ylamino)phenol
CID 105433034
2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
CID 104827387
2-[2-(2-hydroxyanilino)anilino]phenol
CID 19351988
2-[[(Z)-8-(2-hydroxyanilino)oct-4-en-2,6-diynyl]amino]phenol
CID 11580545
2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile
CID 61005779

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyanilino)-3,3-dimethylbutanenitrile?
The IUPAC name of 2-(2-hydroxyanilino)-3,3-dimethylbutanenitrile (CID 14639255) is 2-(2-hydroxyanilino)-3,3-dimethylbutanenitrile.
What is the SMILES notation for 2-(2-hydroxyanilino)-3,3-dimethylbutanenitrile?
The canonical SMILES for 2-(2-hydroxyanilino)-3,3-dimethylbutanenitrile is CC(C)(C)C(C#N)Nc1ccccc1O.
What is the InChIKey of 2-(2-hydroxyanilino)-3,3-dimethylbutanenitrile?
The InChIKey is TXGNINWKQSJJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-12(2,3)11(8-13)14-9-6-4-5-7-10(9)15/h4-7,11,14-15H,1-3H3.
What are the key properties of 2-(2-hydroxyanilino)-3,3-dimethylbutanenitrile?
2-(2-hydroxyanilino)-3,3-dimethylbutanenitrile has a molecular weight of 204.27 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyanilino)-3,3-dimethylbutanenitrile is sourced from PubChem (CID 14639255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).