triethyl-[(prop-2-enoylamino)methyl]azanium chloride

C10H21ClN2O — CID 87449058

IUPACtriethyl-[(prop-2-enoylamino)methyl]azanium chloride
SMILESC=CC(=O)NC[N+](CC)(CC)CC.[Cl-]
InChIInChI=1S/C10H20N2O.ClH/c1-5-10(13)11-9-12(6-2,7-3)8-4;/h5H,1,6-9H2,2-4H3;1H
InChIKeyDAUUJPIEQBIRRU-UHFFFAOYSA-N
MW220.74 g/mol
LogP-1.87
Rot. Bonds6

About triethyl-[(prop-2-enoylamino)methyl]azanium chloride

triethyl-[(prop-2-enoylamino)methyl]azanium chloride (PubChem CID 87449058) has the molecular formula C10H21ClN2O and a molecular weight of 220.74 g/mol. Its IUPAC name is triethyl-[(prop-2-enoylamino)methyl]azanium chloride.

Molecular Properties

Compound Nametriethyl-[(prop-2-enoylamino)methyl]azanium chloride
PubChem CID87449058
Molecular FormulaC10H21ClN2O
Molecular Weight220.74 g/mol
Exact Mass220.13
IUPAC Nametriethyl-[(prop-2-enoylamino)methyl]azanium chloride
SMILESC=CC(=O)NC[N+](CC)(CC)CC.[Cl-]
InChIInChI=1S/C10H20N2O.ClH/c1-5-10(13)11-9-12(6-2,7-3)8-4;/h5H,1,6-9H2,2-4H3;1H
InChIKeyDAUUJPIEQBIRRU-UHFFFAOYSA-N
XLogP-1.87
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 ≤ 5-1.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 triethyl-[(prop-2-enoylamino)methyl]azanium chloride?
The IUPAC name of triethyl-[(prop-2-enoylamino)methyl]azanium chloride (CID 87449058) is triethyl-[(prop-2-enoylamino)methyl]azanium chloride.
What is the SMILES notation for triethyl-[(prop-2-enoylamino)methyl]azanium chloride?
The canonical SMILES for triethyl-[(prop-2-enoylamino)methyl]azanium chloride is C=CC(=O)NC[N+](CC)(CC)CC.[Cl-].
What is the InChIKey of triethyl-[(prop-2-enoylamino)methyl]azanium chloride?
The InChIKey is DAUUJPIEQBIRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O.ClH/c1-5-10(13)11-9-12(6-2,7-3)8-4;/h5H,1,6-9H2,2-4H3;1H.
What are the key properties of triethyl-[(prop-2-enoylamino)methyl]azanium chloride?
triethyl-[(prop-2-enoylamino)methyl]azanium chloride has a molecular weight of 220.74 g/mol, XLogP of -1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[(prop-2-enoylamino)methyl]azanium chloride is sourced from PubChem (CID 87449058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).