3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile

C13H17BrN2 — CID 43786535

IUPAC3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile
SMILESCCC(Nc1ccc(C#N)cc1Br)C(C)C
InChIInChI=1S/C13H17BrN2/c1-4-12(9(2)3)16-13-6-5-10(8-15)7-11(13)14/h5-7,9,12,16H,4H2,1-3H3
InChIKeyFGEMLFJHOOJHPO-UHFFFAOYSA-N
MW281.20 g/mol
LogP4.17
Rot. Bonds4

About 3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile

3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile (PubChem CID 43786535) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile
PubChem CID43786535
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile
SMILESCCC(Nc1ccc(C#N)cc1Br)C(C)C
InChIInChI=1S/C13H17BrN2/c1-4-12(9(2)3)16-13-6-5-10(8-15)7-11(13)14/h5-7,9,12,16H,4H2,1-3H3
InChIKeyFGEMLFJHOOJHPO-UHFFFAOYSA-N
XLogP4.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile
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3-bromo-4-(1-cyanopropylamino)benzonitrile
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4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
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3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile
CID 107789465
2-(2-bromo-4-cyanoanilino)-3-methylbutanamide
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(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid
CID 122050341
3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095
3-bromo-4-(octan-2-ylamino)benzonitrile
CID 43722804
2-(2-bromo-4-cyanoanilino)-3-methylbutanoic acid
CID 82796923
ethyl 2-(2-bromo-4-cyanoanilino)propanoate
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3-bromo-4-(1-phenylpropan-2-ylamino)benzonitrile
CID 78943845

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile?
The IUPAC name of 3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile (CID 43786535) is 3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile?
The canonical SMILES for 3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile is CCC(Nc1ccc(C#N)cc1Br)C(C)C.
What is the InChIKey of 3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile?
The InChIKey is FGEMLFJHOOJHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-4-12(9(2)3)16-13-6-5-10(8-15)7-11(13)14/h5-7,9,12,16H,4H2,1-3H3.
What are the key properties of 3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile?
3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile has a molecular weight of 281.20 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile is sourced from PubChem (CID 43786535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).