benzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide

C17H27BrN2O — CID 155773845

IUPACbenzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide
SMILESC=C(C)C(=O)NCC[N+](CC)(CC)Cc1ccccc1.[Br-]
InChIInChI=1S/C17H26N2O.BrH/c1-5-19(6-2,13-12-18-17(20)15(3)4)14-16-10-8-7-9-11-16;/h7-11H,3,5-6,12-14H2,1-2,4H3;1H
InChIKeyWRTUKQPFJDQDKI-UHFFFAOYSA-N
MW355.32 g/mol
LogP-0.26
Rot. Bonds8

About benzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide

benzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide (PubChem CID 155773845) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is benzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide.

Molecular Properties

Compound Namebenzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide
PubChem CID155773845
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC Namebenzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide
SMILESC=C(C)C(=O)NCC[N+](CC)(CC)Cc1ccccc1.[Br-]
InChIInChI=1S/C17H26N2O.BrH/c1-5-19(6-2,13-12-18-17(20)15(3)4)14-16-10-8-7-9-11-16;/h7-11H,3,5-6,12-14H2,1-2,4H3;1H
InChIKeyWRTUKQPFJDQDKI-UHFFFAOYSA-N
XLogP-0.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
CID 155773846
triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 18000449
bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate
CID 139839973
benzyl-diethyl-[2-(naphthalene-2-carbonylamino)ethyl]azanium
CID 54366535
tris(benzyl(triethyl)azanium);tribromide
CID 86596066
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
N-benzyl-2-methylprop-2-enamide;hydrazine
CID 157480946
benzyl(triethyl)azanium;prop-2-enamide;bromide
CID 88664409
potassium;benzyl(triethyl)azanium;carbonic acid;hydride;hydrobromide
CID 174844713
acetic acid;triethyl(2-phenylethyl)azanium
CID 174760523
(2-chlorophenyl)methyl-[2-[[2-[2-[(2-chlorophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium
CID 2131
azane;benzyl(triethyl)azanium;bromide;dihydrobromide
CID 172701063

Frequently Asked Questions

What is the IUPAC name of benzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide?
The IUPAC name of benzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide (CID 155773845) is benzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide.
What is the SMILES notation for benzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide?
The canonical SMILES for benzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide is C=C(C)C(=O)NCC[N+](CC)(CC)Cc1ccccc1.[Br-].
What is the InChIKey of benzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide?
The InChIKey is WRTUKQPFJDQDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O.BrH/c1-5-19(6-2,13-12-18-17(20)15(3)4)14-16-10-8-7-9-11-16;/h7-11H,3,5-6,12-14H2,1-2,4H3;1H.
What are the key properties of benzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide?
benzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide has a molecular weight of 355.32 g/mol, XLogP of -0.26, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide is sourced from PubChem (CID 155773845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).