2-(4-bromo-3-methylanilino)-2-methylpropanenitrile

C11H13BrN2 — CID 82131814

IUPAC2-(4-bromo-3-methylanilino)-2-methylpropanenitrile
SMILESCc1cc(NC(C)(C)C#N)ccc1Br
InChIInChI=1S/C11H13BrN2/c1-8-6-9(4-5-10(8)12)14-11(2,3)7-13/h4-6,14H,1-3H3
InChIKeyZHUZUVIBXOVMQD-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.47
Rot. Bonds2

About 2-(4-bromo-3-methylanilino)-2-methylpropanenitrile

2-(4-bromo-3-methylanilino)-2-methylpropanenitrile (PubChem CID 82131814) has the molecular formula C11H13BrN2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 2-(4-bromo-3-methylanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4-bromo-3-methylanilino)-2-methylpropanenitrile
PubChem CID82131814
Molecular FormulaC11H13BrN2
Molecular Weight253.14 g/mol
Exact Mass252.03
IUPAC Name2-(4-bromo-3-methylanilino)-2-methylpropanenitrile
SMILESCc1cc(NC(C)(C)C#N)ccc1Br
InChIInChI=1S/C11H13BrN2/c1-8-6-9(4-5-10(8)12)14-11(2,3)7-13/h4-6,14H,1-3H3
InChIKeyZHUZUVIBXOVMQD-UHFFFAOYSA-N
XLogP3.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chloroanilino)-2-methylpropanenitrile
CID 60719830
4-bromo-N-ethyl-3-methylaniline;hydrochloride
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CID 28574797
2-(4-ethyl-3-fluoroanilino)-2-methylpropanenitrile
CID 123542022
4-(2-aminohydrazinyl)-1-bromo-2-methylbenzene
CID 67762935
2-(4-tert-butyl-2,6-dimethylanilino)-2-methylpropanenitrile
CID 115129007
2-(4-bromo-3-methylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 47107181
4-bromo-3-methyl-N-(1-phosphanylethenyl)aniline
CID 142845497
4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037499
1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea
CID 2797636
2-(4-bromo-3-methylphenyl)-2-ethylbutanenitrile
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CID 62834851

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylanilino)-2-methylpropanenitrile?
The IUPAC name of 2-(4-bromo-3-methylanilino)-2-methylpropanenitrile (CID 82131814) is 2-(4-bromo-3-methylanilino)-2-methylpropanenitrile.
What is the SMILES notation for 2-(4-bromo-3-methylanilino)-2-methylpropanenitrile?
The canonical SMILES for 2-(4-bromo-3-methylanilino)-2-methylpropanenitrile is Cc1cc(NC(C)(C)C#N)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylanilino)-2-methylpropanenitrile?
The InChIKey is ZHUZUVIBXOVMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2/c1-8-6-9(4-5-10(8)12)14-11(2,3)7-13/h4-6,14H,1-3H3.
What are the key properties of 2-(4-bromo-3-methylanilino)-2-methylpropanenitrile?
2-(4-bromo-3-methylanilino)-2-methylpropanenitrile has a molecular weight of 253.14 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylanilino)-2-methylpropanenitrile is sourced from PubChem (CID 82131814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).