ethyl 2-[2-chloroethyl(methyl)amino]acetate

C7H14ClNO2 — CID 24846020

IUPACethyl 2-[2-chloroethyl(methyl)amino]acetate
SMILESCCOC(=O)CN(C)CCCl
InChIInChI=1S/C7H14ClNO2/c1-3-11-7(10)6-9(2)5-4-8/h3-6H2,1-2H3
InChIKeyISYNNKSTPGGZBA-UHFFFAOYSA-N
MW179.65 g/mol
LogP0.72
Rot. Bonds5

About ethyl 2-[2-chloroethyl(methyl)amino]acetate

ethyl 2-[2-chloroethyl(methyl)amino]acetate (PubChem CID 24846020) has the molecular formula C7H14ClNO2 and a molecular weight of 179.65 g/mol. Its IUPAC name is ethyl 2-[2-chloroethyl(methyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloroethyl(methyl)amino]acetate
PubChem CID24846020
Molecular FormulaC7H14ClNO2
Molecular Weight179.65 g/mol
Exact Mass179.07
IUPAC Nameethyl 2-[2-chloroethyl(methyl)amino]acetate
SMILESCCOC(=O)CN(C)CCCl
InChIInChI=1S/C7H14ClNO2/c1-3-11-7(10)6-9(2)5-4-8/h3-6H2,1-2H3
InChIKeyISYNNKSTPGGZBA-UHFFFAOYSA-N
XLogP0.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-aminoethyl(methyl)amino]acetate;hydrochloride
CID 154726143
ethyl 2-[2-ethylsulfonylethyl(methyl)amino]acetate
CID 62010807
ethyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate
CID 115518030
ethyl 2-[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]acetate
CID 62012976
ethyl 2-[methyl-[4-(methylamino)-4-oxobutyl]amino]acetate
CID 63892113
ethyl 2-(dimethylamino)acetate;hydrochloride
CID 86629091
ethane;ethyl 2-(dimethylamino)acetate
CID 170607054
ethyl N-(2-chloroethyl)-N-methylcarbamate
CID 12882312
ethyl 2-[carbonochloridoyl(methyl)amino]acetate
CID 134306024
ethyl 2-[methyl-[2-(2-methylphenyl)ethyl]amino]acetate
CID 115257571
ethyl 2-[[2-(2-aminoethylamino)-2-oxoethyl]-methylamino]acetate
CID 63381111
ethyl 2-[but-2-ynyl(methyl)amino]acetate
CID 62309803

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloroethyl(methyl)amino]acetate?
The IUPAC name of ethyl 2-[2-chloroethyl(methyl)amino]acetate (CID 24846020) is ethyl 2-[2-chloroethyl(methyl)amino]acetate.
What is the SMILES notation for ethyl 2-[2-chloroethyl(methyl)amino]acetate?
The canonical SMILES for ethyl 2-[2-chloroethyl(methyl)amino]acetate is CCOC(=O)CN(C)CCCl.
What is the InChIKey of ethyl 2-[2-chloroethyl(methyl)amino]acetate?
The InChIKey is ISYNNKSTPGGZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNO2/c1-3-11-7(10)6-9(2)5-4-8/h3-6H2,1-2H3.
What are the key properties of ethyl 2-[2-chloroethyl(methyl)amino]acetate?
ethyl 2-[2-chloroethyl(methyl)amino]acetate has a molecular weight of 179.65 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloroethyl(methyl)amino]acetate is sourced from PubChem (CID 24846020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).