2-(2-bromo-4-cyanoanilino)-3-methylbutanamide

C12H14BrN3O — CID 106345596

IUPAC2-(2-bromo-4-cyanoanilino)-3-methylbutanamide
SMILESCC(C)C(Nc1ccc(C#N)cc1Br)C(N)=O
InChIInChI=1S/C12H14BrN3O/c1-7(2)11(12(15)17)16-10-4-3-8(6-14)5-9(10)13/h3-5,7,11,16H,1-2H3,(H2,15,17)
InChIKeyBLIYNCIOVCKSKR-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.24
Rot. Bonds4

About 2-(2-bromo-4-cyanoanilino)-3-methylbutanamide

2-(2-bromo-4-cyanoanilino)-3-methylbutanamide (PubChem CID 106345596) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 2-(2-bromo-4-cyanoanilino)-3-methylbutanamide.

Molecular Properties

Compound Name2-(2-bromo-4-cyanoanilino)-3-methylbutanamide
PubChem CID106345596
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name2-(2-bromo-4-cyanoanilino)-3-methylbutanamide
SMILESCC(C)C(Nc1ccc(C#N)cc1Br)C(N)=O
InChIInChI=1S/C12H14BrN3O/c1-7(2)11(12(15)17)16-10-4-3-8(6-14)5-9(10)13/h3-5,7,11,16H,1-2H3,(H2,15,17)
InChIKeyBLIYNCIOVCKSKR-UHFFFAOYSA-N
XLogP2.24
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-cyanoanilino)-3-methylbutanoic acid
CID 82796923
2-(2-chloro-4-cyanoanilino)-3-methylbutanamide
CID 106345598
(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid
CID 122050341
3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile
CID 107789465
ethyl 2-(2-bromo-4-cyanoanilino)propanoate
CID 82798391
3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile
CID 43786535
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606
2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107792135
2-(4-amino-2-cyanoanilino)-3-methylbutanamide
CID 106343969
5-(2-bromo-4-cyanoanilino)hexanoic acid
CID 82847009
2-(2-bromo-4-cyanoanilino)acetamide
CID 82797706
3-bromo-4-(1-cyanopropylamino)benzonitrile
CID 107789621

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-cyanoanilino)-3-methylbutanamide?
The IUPAC name of 2-(2-bromo-4-cyanoanilino)-3-methylbutanamide (CID 106345596) is 2-(2-bromo-4-cyanoanilino)-3-methylbutanamide.
What is the SMILES notation for 2-(2-bromo-4-cyanoanilino)-3-methylbutanamide?
The canonical SMILES for 2-(2-bromo-4-cyanoanilino)-3-methylbutanamide is CC(C)C(Nc1ccc(C#N)cc1Br)C(N)=O.
What is the InChIKey of 2-(2-bromo-4-cyanoanilino)-3-methylbutanamide?
The InChIKey is BLIYNCIOVCKSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-7(2)11(12(15)17)16-10-4-3-8(6-14)5-9(10)13/h3-5,7,11,16H,1-2H3,(H2,15,17).
What are the key properties of 2-(2-bromo-4-cyanoanilino)-3-methylbutanamide?
2-(2-bromo-4-cyanoanilino)-3-methylbutanamide has a molecular weight of 296.17 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-cyanoanilino)-3-methylbutanamide is sourced from PubChem (CID 106345596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).