2-(2,5-dibromoanilino)-N-prop-2-ynylpropanamide

C12H12Br2N2O — CID 54955276

IUPAC2-(2,5-dibromoanilino)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Nc1cc(Br)ccc1Br
InChIInChI=1S/C12H12Br2N2O/c1-3-6-15-12(17)8(2)16-11-7-9(13)4-5-10(11)14/h1,4-5,7-8,16H,6H2,2H3,(H,15,17)
InChIKeyXZGLWMZMMQHUAF-UHFFFAOYSA-N
MW360.05 g/mol
LogP2.76
Rot. Bonds4

About 2-(2,5-dibromoanilino)-N-prop-2-ynylpropanamide

2-(2,5-dibromoanilino)-N-prop-2-ynylpropanamide (PubChem CID 54955276) has the molecular formula C12H12Br2N2O and a molecular weight of 360.05 g/mol. Its IUPAC name is 2-(2,5-dibromoanilino)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-(2,5-dibromoanilino)-N-prop-2-ynylpropanamide
PubChem CID54955276
Molecular FormulaC12H12Br2N2O
Molecular Weight360.05 g/mol
Exact Mass357.93
IUPAC Name2-(2,5-dibromoanilino)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Nc1cc(Br)ccc1Br
InChIInChI=1S/C12H12Br2N2O/c1-3-6-15-12(17)8(2)16-11-7-9(13)4-5-10(11)14/h1,4-5,7-8,16H,6H2,2H3,(H,15,17)
InChIKeyXZGLWMZMMQHUAF-UHFFFAOYSA-N
XLogP2.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.05
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dibromoanilino)-N-(methylcarbamoyl)propanamide
CID 54955172
2-(2-chloroanilino)-N-prop-2-ynylpropanamide
CID 43113364
2-(2,5-dichloroanilino)-N-prop-2-ynylpropanamide
CID 43113383
2-[3-bromo-2-(methoxymethyl)anilino]-N-prop-2-ynylpropanamide
CID 61168555
2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 54955580
2-anilino-N-prop-2-ynylpropanamide
CID 43112793
2-(5-bromo-2-methylanilino)-N-(3-methylbutyl)propanamide
CID 43805994
2-(3-chloro-2-methylanilino)-N-prop-2-ynylpropanamide
CID 43113423
2-(2-chloro-3-methylanilino)-N-prop-2-ynylpropanamide
CID 114252029
2-(2,5-diethoxyanilino)-N-prop-2-ynylpropanamide
CID 43114050
2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide
CID 43116631
2-(4-phenylanilino)-N-prop-2-ynylpropanamide
CID 60720749

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dibromoanilino)-N-prop-2-ynylpropanamide?
The IUPAC name of 2-(2,5-dibromoanilino)-N-prop-2-ynylpropanamide (CID 54955276) is 2-(2,5-dibromoanilino)-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-(2,5-dibromoanilino)-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-(2,5-dibromoanilino)-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Nc1cc(Br)ccc1Br.
What is the InChIKey of 2-(2,5-dibromoanilino)-N-prop-2-ynylpropanamide?
The InChIKey is XZGLWMZMMQHUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N2O/c1-3-6-15-12(17)8(2)16-11-7-9(13)4-5-10(11)14/h1,4-5,7-8,16H,6H2,2H3,(H,15,17).
What are the key properties of 2-(2,5-dibromoanilino)-N-prop-2-ynylpropanamide?
2-(2,5-dibromoanilino)-N-prop-2-ynylpropanamide has a molecular weight of 360.05 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dibromoanilino)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 54955276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).