ethyl 2-(1-chloroethylamino)acetate

C6H12ClNO2 — CID 123739956

IUPACethyl 2-(1-chloroethylamino)acetate
SMILESCCOC(=O)CNC(C)Cl
InChIInChI=1S/C6H12ClNO2/c1-3-10-6(9)4-8-5(2)7/h5,8H,3-4H2,1-2H3
InChIKeyJBCHGBNAVZJCRS-UHFFFAOYSA-N
MW165.62 g/mol
LogP0.72
Rot. Bonds4

About ethyl 2-(1-chloroethylamino)acetate

ethyl 2-(1-chloroethylamino)acetate (PubChem CID 123739956) has the molecular formula C6H12ClNO2 and a molecular weight of 165.62 g/mol. Its IUPAC name is ethyl 2-(1-chloroethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(1-chloroethylamino)acetate
PubChem CID123739956
Molecular FormulaC6H12ClNO2
Molecular Weight165.62 g/mol
Exact Mass165.06
IUPAC Nameethyl 2-(1-chloroethylamino)acetate
SMILESCCOC(=O)CNC(C)Cl
InChIInChI=1S/C6H12ClNO2/c1-3-10-6(9)4-8-5(2)7/h5,8H,3-4H2,1-2H3
InChIKeyJBCHGBNAVZJCRS-UHFFFAOYSA-N
XLogP0.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(1-chloroethylamino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl N-methylaminoacetate hydrochloride
CID 171173
Ethyl 2-(ethylamino)acetate
CID 12591597
Ethyl 2-(2-chloroacetamido)acetate
CID 179518
Methyl 2-[(2-methoxyethyl)amino]acetate
CID 28565694
Glycine, N,N-bis(2-chloroethyl)-, ethyl ester, hydrochloride
CID 57414
Ethyl 2-[(2-methoxyethyl)amino]acetate
CID 15818815
Methyl 2-(ethylamino)acetate hydrochloride
CID 50988235
Ethyl 2-chloro-2-acetamidoacetate
CID 44557246
Chloropropylglycine ethyl ester
CID 86020367
(2-Ethoxy-2-oxoethyl)-methylazanium chloride
CID 10888117
Ethyl 2-(methylamino)acetate;hydron;chloride
CID 74764550
Methyl 2-(chloromethylamino)acetate
CID 21693048

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-chloroethylamino)acetate?
The IUPAC name of ethyl 2-(1-chloroethylamino)acetate (CID 123739956) is ethyl 2-(1-chloroethylamino)acetate.
What is the SMILES notation for ethyl 2-(1-chloroethylamino)acetate?
The canonical SMILES for ethyl 2-(1-chloroethylamino)acetate is CCOC(=O)CNC(C)Cl.
What is the InChIKey of ethyl 2-(1-chloroethylamino)acetate?
The InChIKey is JBCHGBNAVZJCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO2/c1-3-10-6(9)4-8-5(2)7/h5,8H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(1-chloroethylamino)acetate?
ethyl 2-(1-chloroethylamino)acetate has a molecular weight of 165.62 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-chloroethylamino)acetate is sourced from PubChem (CID 123739956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).