ethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate

C12H16ClNO3 — CID 65021849

IUPACethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate
SMILESCCOC(=O)CNCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H16ClNO3/c1-3-17-12(15)8-14-7-9-4-5-11(16-2)10(13)6-9/h4-6,14H,3,7-8H2,1-2H3
InChIKeyGZMYRIWHSRAEED-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.00
Rot. Bonds6

About ethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate

ethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate (PubChem CID 65021849) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate
PubChem CID65021849
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Nameethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate
SMILESCCOC(=O)CNCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H16ClNO3/c1-3-17-12(15)8-14-7-9-4-5-11(16-2)10(13)6-9/h4-6,14H,3,7-8H2,1-2H3
InChIKeyGZMYRIWHSRAEED-UHFFFAOYSA-N
XLogP2.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
CID 62537294
[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943
ethyl 2-[(3,4,5-trimethoxyphenyl)methylamino]acetate
CID 23052527
ethyl 2-[(3,5-dichlorophenyl)methylamino]acetate
CID 60811234
N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114941226
ethyl 2-[[4-(4-chlorophenyl)phenyl]methylamino]acetate
CID 23033394
ethyl 2-[(5-fluoro-2-methoxyphenyl)methylamino]acetate
CID 115257355
3-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzamide
CID 65022398
[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
CID 115227883
methyl 2-[(4-methoxy-3-propan-2-ylphenyl)methylamino]acetate
CID 115232859
ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate
CID 60721361
ethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate
CID 66474260

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate?
The IUPAC name of ethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate (CID 65021849) is ethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate?
The canonical SMILES for ethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate is CCOC(=O)CNCc1ccc(OC)c(Cl)c1.
What is the InChIKey of ethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate?
The InChIKey is GZMYRIWHSRAEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-3-17-12(15)8-14-7-9-4-5-11(16-2)10(13)6-9/h4-6,14H,3,7-8H2,1-2H3.
What are the key properties of ethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate?
ethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate has a molecular weight of 257.72 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate is sourced from PubChem (CID 65021849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).