[2-(4-bromoanilino)-2-oxoethyl]-methyl-prop-2-ynylazanium chloride

C12H14BrClN2O — CID 43834439

IUPAC[2-(4-bromoanilino)-2-oxoethyl]-methyl-prop-2-ynylazanium chloride
SMILESC#CC[NH+](C)CC(=O)Nc1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C12H13BrN2O.ClH/c1-3-8-15(2)9-12(16)14-11-6-4-10(13)5-7-11;/h1,4-7H,8-9H2,2H3,(H,14,16);1H
InChIKeyWFTYMEQOWRHQJN-UHFFFAOYSA-N
MW317.61 g/mol
LogP-2.46
Rot. Bonds4

About [2-(4-bromoanilino)-2-oxoethyl]-methyl-prop-2-ynylazanium chloride

[2-(4-bromoanilino)-2-oxoethyl]-methyl-prop-2-ynylazanium chloride (PubChem CID 43834439) has the molecular formula C12H14BrClN2O and a molecular weight of 317.61 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl]-methyl-prop-2-ynylazanium chloride.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl]-methyl-prop-2-ynylazanium chloride
PubChem CID43834439
Molecular FormulaC12H14BrClN2O
Molecular Weight317.61 g/mol
Exact Mass316.00
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl]-methyl-prop-2-ynylazanium chloride
SMILESC#CC[NH+](C)CC(=O)Nc1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C12H13BrN2O.ClH/c1-3-8-15(2)9-12(16)14-11-6-4-10(13)5-7-11;/h1,4-7H,8-9H2,2H3,(H,14,16);1H
InChIKeyWFTYMEQOWRHQJN-UHFFFAOYSA-N
XLogP-2.46
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 5-2.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenoxy)ethyl-[2-(4-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9288880
(4-bromophenyl)methyl-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium
CID 9039953
[2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8908958
(4-bromophenyl)methyl-[2-(4-ethoxyanilino)-2-oxoethyl]-methylazanium
CID 9040303
[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-methylazanium
CID 9254626
N-(4-bromophenyl)prop-2-ynamide
CID 43134274
[2-(4-bromoanilino)-2-oxoethyl]azanium
CID 4745313
N-(4-bromophenyl)-3-methylbut-3-enamide
CID 68925920
[2-(4-acetamidoanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253430
[2-(4-carboxyanilino)-2-oxoethyl]-(2-hydroxyethyl)-methylazanium
CID 58024766
N-(4-bromophenyl)-2-diethoxyphosphorylacetamide
CID 56955833
N'-(4-bromophenyl)propanediamide
CID 15154636

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl]-methyl-prop-2-ynylazanium chloride?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl]-methyl-prop-2-ynylazanium chloride (CID 43834439) is [2-(4-bromoanilino)-2-oxoethyl]-methyl-prop-2-ynylazanium chloride.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl]-methyl-prop-2-ynylazanium chloride?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl]-methyl-prop-2-ynylazanium chloride is C#CC[NH+](C)CC(=O)Nc1ccc(Br)cc1.[Cl-].
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl]-methyl-prop-2-ynylazanium chloride?
The InChIKey is WFTYMEQOWRHQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O.ClH/c1-3-8-15(2)9-12(16)14-11-6-4-10(13)5-7-11;/h1,4-7H,8-9H2,2H3,(H,14,16);1H.
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl]-methyl-prop-2-ynylazanium chloride?
[2-(4-bromoanilino)-2-oxoethyl]-methyl-prop-2-ynylazanium chloride has a molecular weight of 317.61 g/mol, XLogP of -2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl]-methyl-prop-2-ynylazanium chloride is sourced from PubChem (CID 43834439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).