2-(3-methylbut-2-enoylamino)ethylazanium chloride

C7H15ClN2O — CID 139807491

IUPAC2-(3-methylbut-2-enoylamino)ethylazanium chloride
SMILESCC(C)=CC(=O)NCC[NH3+].[Cl-]
InChIInChI=1S/C7H14N2O.ClH/c1-6(2)5-7(10)9-4-3-8;/h5H,3-4,8H2,1-2H3,(H,9,10);1H
InChIKeyZPBABPOGNPJGDC-UHFFFAOYSA-N
MW178.66 g/mol
LogP-3.69
Rot. Bonds3

About 2-(3-methylbut-2-enoylamino)ethylazanium chloride

2-(3-methylbut-2-enoylamino)ethylazanium chloride (PubChem CID 139807491) has the molecular formula C7H15ClN2O and a molecular weight of 178.66 g/mol. Its IUPAC name is 2-(3-methylbut-2-enoylamino)ethylazanium chloride.

Molecular Properties

Compound Name2-(3-methylbut-2-enoylamino)ethylazanium chloride
PubChem CID139807491
Molecular FormulaC7H15ClN2O
Molecular Weight178.66 g/mol
Exact Mass178.09
IUPAC Name2-(3-methylbut-2-enoylamino)ethylazanium chloride
SMILESCC(C)=CC(=O)NCC[NH3+].[Cl-]
InChIInChI=1S/C7H14N2O.ClH/c1-6(2)5-7(10)9-4-3-8;/h5H,3-4,8H2,1-2H3,(H,9,10);1H
InChIKeyZPBABPOGNPJGDC-UHFFFAOYSA-N
XLogP-3.69
TPSA56.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 5-3.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enoylamino)ethylazanium chloride?
The IUPAC name of 2-(3-methylbut-2-enoylamino)ethylazanium chloride (CID 139807491) is 2-(3-methylbut-2-enoylamino)ethylazanium chloride.
What is the SMILES notation for 2-(3-methylbut-2-enoylamino)ethylazanium chloride?
The canonical SMILES for 2-(3-methylbut-2-enoylamino)ethylazanium chloride is CC(C)=CC(=O)NCC[NH3+].[Cl-].
What is the InChIKey of 2-(3-methylbut-2-enoylamino)ethylazanium chloride?
The InChIKey is ZPBABPOGNPJGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O.ClH/c1-6(2)5-7(10)9-4-3-8;/h5H,3-4,8H2,1-2H3,(H,9,10);1H.
What are the key properties of 2-(3-methylbut-2-enoylamino)ethylazanium chloride?
2-(3-methylbut-2-enoylamino)ethylazanium chloride has a molecular weight of 178.66 g/mol, XLogP of -3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enoylamino)ethylazanium chloride is sourced from PubChem (CID 139807491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).