2-(2,3-dimethylbut-2-enoylamino)ethylazanium chloride

C8H17ClN2O — CID 139668609

IUPAC2-(2,3-dimethylbut-2-enoylamino)ethylazanium chloride
SMILESCC(C)=C(C)C(=O)NCC[NH3+].[Cl-]
InChIInChI=1S/C8H16N2O.ClH/c1-6(2)7(3)8(11)10-5-4-9;/h4-5,9H2,1-3H3,(H,10,11);1H
InChIKeyCWDMOCBHMRCNGF-UHFFFAOYSA-N
MW192.69 g/mol
LogP-3.30
Rot. Bonds3

About 2-(2,3-dimethylbut-2-enoylamino)ethylazanium chloride

2-(2,3-dimethylbut-2-enoylamino)ethylazanium chloride (PubChem CID 139668609) has the molecular formula C8H17ClN2O and a molecular weight of 192.69 g/mol. Its IUPAC name is 2-(2,3-dimethylbut-2-enoylamino)ethylazanium chloride.

Molecular Properties

Compound Name2-(2,3-dimethylbut-2-enoylamino)ethylazanium chloride
PubChem CID139668609
Molecular FormulaC8H17ClN2O
Molecular Weight192.69 g/mol
Exact Mass192.10
IUPAC Name2-(2,3-dimethylbut-2-enoylamino)ethylazanium chloride
SMILESCC(C)=C(C)C(=O)NCC[NH3+].[Cl-]
InChIInChI=1S/C8H16N2O.ClH/c1-6(2)7(3)8(11)10-5-4-9;/h4-5,9H2,1-3H3,(H,10,11);1H
InChIKeyCWDMOCBHMRCNGF-UHFFFAOYSA-N
XLogP-3.30
TPSA56.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 5-3.30
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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Related Compounds

2,3-dimethyl-N-(2-oxobutyl)but-2-enamide
CID 91262324
(E)-3-hydroxy-2-methyl-N-propylbut-2-enamide
CID 87242208
2,3-dimethyl-N-(4-morpholin-4-ylbutyl)but-2-enamide
CID 123810381
3-amino-2-methyl-N-propylbut-2-enamide
CID 77255889
N-bromo-2,3-dimethylbut-2-enamide
CID 175154463
(Z)-3-amino-2-methyl-N-propylbut-2-enamide;hydrochloride
CID 87330833
2-oxo-N-propylpropanamide
CID 13291521
N-(1-hydroxypropan-2-yl)-2,3-dimethylbut-2-enamide
CID 130679388
trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
2,3-dimethyl-N-(2-methylprop-2-enoyl)but-2-enamide
CID 175801770
azanium;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;dichloride
CID 172822274
N-(2-acetamidoethyl)-N'-(2-hydroxyethyl)oxamide
CID 108527985

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylbut-2-enoylamino)ethylazanium chloride?
The IUPAC name of 2-(2,3-dimethylbut-2-enoylamino)ethylazanium chloride (CID 139668609) is 2-(2,3-dimethylbut-2-enoylamino)ethylazanium chloride.
What is the SMILES notation for 2-(2,3-dimethylbut-2-enoylamino)ethylazanium chloride?
The canonical SMILES for 2-(2,3-dimethylbut-2-enoylamino)ethylazanium chloride is CC(C)=C(C)C(=O)NCC[NH3+].[Cl-].
What is the InChIKey of 2-(2,3-dimethylbut-2-enoylamino)ethylazanium chloride?
The InChIKey is CWDMOCBHMRCNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O.ClH/c1-6(2)7(3)8(11)10-5-4-9;/h4-5,9H2,1-3H3,(H,10,11);1H.
What are the key properties of 2-(2,3-dimethylbut-2-enoylamino)ethylazanium chloride?
2-(2,3-dimethylbut-2-enoylamino)ethylazanium chloride has a molecular weight of 192.69 g/mol, XLogP of -3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylbut-2-enoylamino)ethylazanium chloride is sourced from PubChem (CID 139668609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).