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

C11H12BrN3O — CID 114880659

IUPAC4-(3-bromo-2-cyanoanilino)butanamide
SMILESN#Cc1c(Br)cccc1NCCCC(N)=O
InChIInChI=1S/C11H12BrN3O/c12-9-3-1-4-10(8(9)7-13)15-6-2-5-11(14)16/h1,3-4,15H,2,5-6H2,(H2,14,16)
InChIKeyLMHZUCBCFABKNB-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.00
Rot. Bonds5

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

4-(3-bromo-2-cyanoanilino)butanamide (PubChem CID 114880659) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 4-(3-bromo-2-cyanoanilino)butanamide.

Molecular Properties

Compound Name4-(3-bromo-2-cyanoanilino)butanamide
PubChem CID114880659
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name4-(3-bromo-2-cyanoanilino)butanamide
SMILESN#Cc1c(Br)cccc1NCCCC(N)=O
InChIInChI=1S/C11H12BrN3O/c12-9-3-1-4-10(8(9)7-13)15-6-2-5-11(14)16/h1,3-4,15H,2,5-6H2,(H2,14,16)
InChIKeyLMHZUCBCFABKNB-UHFFFAOYSA-N
XLogP2.00
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-bromo-2-cyanoanilino)ethoxy]acetamide
CID 106236951
4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide
CID 114881181
2-(3-bromo-2-cyanoanilino)ethanesulfonamide
CID 114880630
2-bromo-6-(pent-4-ynylamino)benzonitrile
CID 106222278
2-bromo-6-(hex-5-ynylamino)benzonitrile
CID 106213520
2-bromo-6-(3-hydroxybutylamino)benzonitrile
CID 114881117
3-(3-bromo-2-cyanoanilino)-3-methylbutanamide
CID 114142914
2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile
CID 114884762
2-bromo-6-(2-methylsulfonylethylamino)benzonitrile
CID 114880667
2-bromo-6-(3-cyclopentylpropylamino)benzonitrile
CID 106011522
ethyl 2-(3-bromo-2-cyanoanilino)acetate
CID 114880656
2-bromo-6-[2-(dimethylamino)ethylamino]benzonitrile
CID 114880402

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-cyanoanilino)butanamide?
The IUPAC name of 4-(3-bromo-2-cyanoanilino)butanamide (CID 114880659) is 4-(3-bromo-2-cyanoanilino)butanamide.
What is the SMILES notation for 4-(3-bromo-2-cyanoanilino)butanamide?
The canonical SMILES for 4-(3-bromo-2-cyanoanilino)butanamide is N#Cc1c(Br)cccc1NCCCC(N)=O.
What is the InChIKey of 4-(3-bromo-2-cyanoanilino)butanamide?
The InChIKey is LMHZUCBCFABKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c12-9-3-1-4-10(8(9)7-13)15-6-2-5-11(14)16/h1,3-4,15H,2,5-6H2,(H2,14,16).
What are the key properties of 4-(3-bromo-2-cyanoanilino)butanamide?
4-(3-bromo-2-cyanoanilino)butanamide has a molecular weight of 282.14 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-cyanoanilino)butanamide is sourced from PubChem (CID 114880659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).