diethyl-(prop-2-enoylamino)-propylazanium chloride

C10H21ClN2O — CID 88664389

IUPACdiethyl-(prop-2-enoylamino)-propylazanium chloride
SMILESC=CC(=O)N[N+](CC)(CC)CCC.[Cl-]
InChIInChI=1S/C10H20N2O.ClH/c1-5-9-12(7-3,8-4)11-10(13)6-2;/h6H,2,5,7-9H2,1,3-4H3;1H
InChIKeyDKVKZNGRXPEXPT-UHFFFAOYSA-N
MW220.74 g/mol
LogP-1.53
Rot. Bonds6

About diethyl-(prop-2-enoylamino)-propylazanium chloride

diethyl-(prop-2-enoylamino)-propylazanium chloride (PubChem CID 88664389) has the molecular formula C10H21ClN2O and a molecular weight of 220.74 g/mol. Its IUPAC name is diethyl-(prop-2-enoylamino)-propylazanium chloride.

Molecular Properties

Compound Namediethyl-(prop-2-enoylamino)-propylazanium chloride
PubChem CID88664389
Molecular FormulaC10H21ClN2O
Molecular Weight220.74 g/mol
Exact Mass220.13
IUPAC Namediethyl-(prop-2-enoylamino)-propylazanium chloride
SMILESC=CC(=O)N[N+](CC)(CC)CCC.[Cl-]
InChIInChI=1S/C10H20N2O.ClH/c1-5-9-12(7-3,8-4)11-10(13)6-2;/h6H,2,5,7-9H2,1,3-4H3;1H
InChIKeyDKVKZNGRXPEXPT-UHFFFAOYSA-N
XLogP-1.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.74
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-(prop-2-enoylamino)-propylazanium chloride?
The IUPAC name of diethyl-(prop-2-enoylamino)-propylazanium chloride (CID 88664389) is diethyl-(prop-2-enoylamino)-propylazanium chloride.
What is the SMILES notation for diethyl-(prop-2-enoylamino)-propylazanium chloride?
The canonical SMILES for diethyl-(prop-2-enoylamino)-propylazanium chloride is C=CC(=O)N[N+](CC)(CC)CCC.[Cl-].
What is the InChIKey of diethyl-(prop-2-enoylamino)-propylazanium chloride?
The InChIKey is DKVKZNGRXPEXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O.ClH/c1-5-9-12(7-3,8-4)11-10(13)6-2;/h6H,2,5,7-9H2,1,3-4H3;1H.
What are the key properties of diethyl-(prop-2-enoylamino)-propylazanium chloride?
diethyl-(prop-2-enoylamino)-propylazanium chloride has a molecular weight of 220.74 g/mol, XLogP of -1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(prop-2-enoylamino)-propylazanium chloride is sourced from PubChem (CID 88664389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).