benzyl-dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]azanium chloride

C15H23ClN2O — CID 87841033

IUPACbenzyl-dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]azanium chloride
SMILESC=C(C)C(=O)NC(C)[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C15H22N2O.ClH/c1-12(2)15(18)16-13(3)17(4,5)11-14-9-7-6-8-10-14;/h6-10,13H,1,11H2,2-5H3;1H
InChIKeyWYBWBSODAHIGTN-UHFFFAOYSA-N
MW282.82 g/mol
LogP-0.69
Rot. Bonds5

About benzyl-dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]azanium chloride

benzyl-dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]azanium chloride (PubChem CID 87841033) has the molecular formula C15H23ClN2O and a molecular weight of 282.82 g/mol. Its IUPAC name is benzyl-dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]azanium chloride.

Molecular Properties

Compound Namebenzyl-dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]azanium chloride
PubChem CID87841033
Molecular FormulaC15H23ClN2O
Molecular Weight282.82 g/mol
Exact Mass282.15
IUPAC Namebenzyl-dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]azanium chloride
SMILESC=C(C)C(=O)NC(C)[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C15H22N2O.ClH/c1-12(2)15(18)16-13(3)17(4,5)11-14-9-7-6-8-10-14;/h6-10,13H,1,11H2,2-5H3;1H
InChIKeyWYBWBSODAHIGTN-UHFFFAOYSA-N
XLogP-0.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.82
LogP ≤ 5-0.69
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

benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 21188240
N-benzyl-2-methylprop-2-enamide;hydrazine
CID 157480946
N'-benzyl-2-methylprop-2-enehydrazide
CID 175049559
benzyl-methyl-(2-methylprop-2-enoyloxy)-propan-2-ylazanium
CID 87274161
benzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
CID 155773846
benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide
CID 142712837
benzyl-dimethyl-propan-2-ylazanium hydroxide
CID 155661128
benzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide
CID 155773845
(4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 142702934
benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride
CID 174737498
benzyl-(1-hydroxypropyl)-dimethylazanium chloride
CID 139855182
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
CID 87361071

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]azanium chloride?
The IUPAC name of benzyl-dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]azanium chloride (CID 87841033) is benzyl-dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]azanium chloride.
What is the SMILES notation for benzyl-dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]azanium chloride?
The canonical SMILES for benzyl-dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]azanium chloride is C=C(C)C(=O)NC(C)[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]azanium chloride?
The InChIKey is WYBWBSODAHIGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O.ClH/c1-12(2)15(18)16-13(3)17(4,5)11-14-9-7-6-8-10-14;/h6-10,13H,1,11H2,2-5H3;1H.
What are the key properties of benzyl-dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]azanium chloride?
benzyl-dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]azanium chloride has a molecular weight of 282.82 g/mol, XLogP of -0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]azanium chloride is sourced from PubChem (CID 87841033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).