diethyl-methyl-[1-(prop-2-enoylamino)propyl]azanium chloride

C11H23ClN2O — CID 87985371

IUPACdiethyl-methyl-[1-(prop-2-enoylamino)propyl]azanium chloride
SMILESC=CC(=O)NC(CC)[N+](C)(CC)CC.[Cl-]
InChIInChI=1S/C11H22N2O.ClH/c1-6-10(12-11(14)7-2)13(5,8-3)9-4;/h7,10H,2,6,8-9H2,1,3-5H3;1H
InChIKeyWIAORPLRDBQOAB-UHFFFAOYSA-N
MW234.77 g/mol
LogP-1.48
Rot. Bonds6

About diethyl-methyl-[1-(prop-2-enoylamino)propyl]azanium chloride

diethyl-methyl-[1-(prop-2-enoylamino)propyl]azanium chloride (PubChem CID 87985371) has the molecular formula C11H23ClN2O and a molecular weight of 234.77 g/mol. Its IUPAC name is diethyl-methyl-[1-(prop-2-enoylamino)propyl]azanium chloride.

Molecular Properties

Compound Namediethyl-methyl-[1-(prop-2-enoylamino)propyl]azanium chloride
PubChem CID87985371
Molecular FormulaC11H23ClN2O
Molecular Weight234.77 g/mol
Exact Mass234.15
IUPAC Namediethyl-methyl-[1-(prop-2-enoylamino)propyl]azanium chloride
SMILESC=CC(=O)NC(CC)[N+](C)(CC)CC.[Cl-]
InChIInChI=1S/C11H22N2O.ClH/c1-6-10(12-11(14)7-2)13(5,8-3)9-4;/h7,10H,2,6,8-9H2,1,3-5H3;1H
InChIKeyWIAORPLRDBQOAB-UHFFFAOYSA-N
XLogP-1.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.77
LogP ≤ 5-1.48
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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Related Compounds

trimethyl-[2-(prop-2-enoylamino)pentan-3-yl]azanium
CID 19348922
N-(1,2-dihydroxybutyl)prop-2-enamide
CID 174879831
triethyl-[3-(prop-2-enoylamino)pentyl]azanium
CID 87943670
N-(4-hydroxyhexan-3-yl)prop-2-enamide
CID 176975317
[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium
CID 19836216
[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride
CID 19836215
3,3-bis(prop-2-enoylamino)propyl-trimethylazanium
CID 87735347
N-[2-(dimethylamino)pentan-3-yl]prop-2-enamide
CID 87997510
triethyl-[(prop-2-enoylamino)methyl]azanium chloride
CID 87449058
sulfane;N-tetradecan-2-ylprop-2-enamide
CID 161423391
N-[5-(prop-2-enoylamino)octan-3-yl]prop-2-enamide
CID 89197910
N-[(1S)-1-hydroxyethyl]prop-2-enamide
CID 59985905

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[1-(prop-2-enoylamino)propyl]azanium chloride?
The IUPAC name of diethyl-methyl-[1-(prop-2-enoylamino)propyl]azanium chloride (CID 87985371) is diethyl-methyl-[1-(prop-2-enoylamino)propyl]azanium chloride.
What is the SMILES notation for diethyl-methyl-[1-(prop-2-enoylamino)propyl]azanium chloride?
The canonical SMILES for diethyl-methyl-[1-(prop-2-enoylamino)propyl]azanium chloride is C=CC(=O)NC(CC)[N+](C)(CC)CC.[Cl-].
What is the InChIKey of diethyl-methyl-[1-(prop-2-enoylamino)propyl]azanium chloride?
The InChIKey is WIAORPLRDBQOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O.ClH/c1-6-10(12-11(14)7-2)13(5,8-3)9-4;/h7,10H,2,6,8-9H2,1,3-5H3;1H.
What are the key properties of diethyl-methyl-[1-(prop-2-enoylamino)propyl]azanium chloride?
diethyl-methyl-[1-(prop-2-enoylamino)propyl]azanium chloride has a molecular weight of 234.77 g/mol, XLogP of -1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[1-(prop-2-enoylamino)propyl]azanium chloride is sourced from PubChem (CID 87985371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).