(1-amino-3-methyl-2-oxobut-3-enyl)-dimethyl-propylazanium chloride

C10H21ClN2O — CID 87767193

IUPAC(1-amino-3-methyl-2-oxobut-3-enyl)-dimethyl-propylazanium chloride
SMILESC=C(C)C(=O)C(N)[N+](C)(C)CCC.[Cl-]
InChIInChI=1S/C10H21N2O.ClH/c1-6-7-12(4,5)10(11)9(13)8(2)3;/h10H,2,6-7,11H2,1,3-5H3;1H/q+1;/p-1
InChIKeyBRMOWCZEHOJRNZ-UHFFFAOYSA-M
MW220.74 g/mol
LogP-2.09
Rot. Bonds5

About (1-amino-3-methyl-2-oxobut-3-enyl)-dimethyl-propylazanium chloride

(1-amino-3-methyl-2-oxobut-3-enyl)-dimethyl-propylazanium chloride (PubChem CID 87767193) has the molecular formula C10H21ClN2O and a molecular weight of 220.74 g/mol. Its IUPAC name is (1-amino-3-methyl-2-oxobut-3-enyl)-dimethyl-propylazanium chloride.

Molecular Properties

Compound Name(1-amino-3-methyl-2-oxobut-3-enyl)-dimethyl-propylazanium chloride
PubChem CID87767193
Molecular FormulaC10H21ClN2O
Molecular Weight220.74 g/mol
Exact Mass220.13
IUPAC Name(1-amino-3-methyl-2-oxobut-3-enyl)-dimethyl-propylazanium chloride
SMILESC=C(C)C(=O)C(N)[N+](C)(C)CCC.[Cl-]
InChIInChI=1S/C10H21N2O.ClH/c1-6-7-12(4,5)10(11)9(13)8(2)3;/h10H,2,6-7,11H2,1,3-5H3;1H/q+1;/p-1
InChIKeyBRMOWCZEHOJRNZ-UHFFFAOYSA-M
XLogP-2.09
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.74
LogP ≤ 5-2.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-amino-3-methyl-2-oxobut-3-enyl)-dimethyl-propylazanium chloride?
The IUPAC name of (1-amino-3-methyl-2-oxobut-3-enyl)-dimethyl-propylazanium chloride (CID 87767193) is (1-amino-3-methyl-2-oxobut-3-enyl)-dimethyl-propylazanium chloride.
What is the SMILES notation for (1-amino-3-methyl-2-oxobut-3-enyl)-dimethyl-propylazanium chloride?
The canonical SMILES for (1-amino-3-methyl-2-oxobut-3-enyl)-dimethyl-propylazanium chloride is C=C(C)C(=O)C(N)[N+](C)(C)CCC.[Cl-].
What is the InChIKey of (1-amino-3-methyl-2-oxobut-3-enyl)-dimethyl-propylazanium chloride?
The InChIKey is BRMOWCZEHOJRNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21N2O.ClH/c1-6-7-12(4,5)10(11)9(13)8(2)3;/h10H,2,6-7,11H2,1,3-5H3;1H/q+1;/p-1.
What are the key properties of (1-amino-3-methyl-2-oxobut-3-enyl)-dimethyl-propylazanium chloride?
(1-amino-3-methyl-2-oxobut-3-enyl)-dimethyl-propylazanium chloride has a molecular weight of 220.74 g/mol, XLogP of -2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3-methyl-2-oxobut-3-enyl)-dimethyl-propylazanium chloride is sourced from PubChem (CID 87767193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).