2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile

C13H18N2 — CID 81277441

IUPAC2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile
SMILESCCC(C)(C)Nc1ccc(C#N)c(C)c1
InChIInChI=1S/C13H18N2/c1-5-13(3,4)15-12-7-6-11(9-14)10(2)8-12/h6-8,15H,5H2,1-4H3
InChIKeyMFHNROZBZQSCEP-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.47
Rot. Bonds3

About 2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile

2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile (PubChem CID 81277441) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile
PubChem CID81277441
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile
SMILESCCC(C)(C)Nc1ccc(C#N)c(C)c1
InChIInChI=1S/C13H18N2/c1-5-13(3,4)15-12-7-6-11(9-14)10(2)8-12/h6-8,15H,5H2,1-4H3
InChIKeyMFHNROZBZQSCEP-UHFFFAOYSA-N
XLogP3.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-hydrazinyl-2-methylbenzonitrile;hydrochloride
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4-(benzylamino)-2-methylbenzonitrile
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4-(4-methoxybutylamino)-2-methylbenzonitrile
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2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile
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4-(2-chlorohydrazinyl)-2-methylbenzonitrile
CID 22118357
4-(3-ethylpentan-2-ylamino)-2-methylbenzonitrile
CID 81279555
6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid
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2-methyl-4-(pyridin-4-ylmethylamino)benzonitrile
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5-(2-methylbutan-2-ylamino)pyridine-2-carbonitrile
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4-(2,5-dimethylanilino)-2-methylbenzonitrile
CID 81277304

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile?
The IUPAC name of 2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile (CID 81277441) is 2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile?
The canonical SMILES for 2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile is CCC(C)(C)Nc1ccc(C#N)c(C)c1.
What is the InChIKey of 2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile?
The InChIKey is MFHNROZBZQSCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-5-13(3,4)15-12-7-6-11(9-14)10(2)8-12/h6-8,15H,5H2,1-4H3.
What are the key properties of 2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile?
2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile has a molecular weight of 202.30 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile is sourced from PubChem (CID 81277441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).