2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid

C12H16ClNO3 — CID 112519079

IUPAC2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid
SMILESCOc1ccc(Cl)cc1CCN(C)CC(=O)O
InChIInChI=1S/C12H16ClNO3/c1-14(8-12(15)16)6-5-9-7-10(13)3-4-11(9)17-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyKPZAKFJKULQMGL-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.91
Rot. Bonds6

About 2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid

2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid (PubChem CID 112519079) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid
PubChem CID112519079
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid
SMILESCOc1ccc(Cl)cc1CCN(C)CC(=O)O
InChIInChI=1S/C12H16ClNO3/c1-14(8-12(15)16)6-5-9-7-10(13)3-4-11(9)17-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyKPZAKFJKULQMGL-UHFFFAOYSA-N
XLogP1.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112518374
2-[2-(2,5-dimethoxyphenyl)ethyl-methylamino]acetic acid
CID 94270324
2-[2-(5-ethyl-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 115005474
3-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]propan-1-ol
CID 115217130
3-amino-1-[2-(5-chloro-2-methoxyphenyl)ethyl]-1-methylurea
CID 115193010
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
2-[[2-(5-chloro-2-methoxyphenyl)acetyl]-propylamino]acetic acid
CID 61007679
2-(5-chloro-2-methoxyphenyl)ethylcarbamic acid
CID 115171089
4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid
CID 43092874
4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid
CID 82120597
2-[2-(5-bromo-2-methoxyphenyl)ethyl-methylamino]acetamide
CID 115260219
2-[3-(5-chloro-2-methoxyphenyl)propanoylamino]acetic acid
CID 82043100

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid?
The IUPAC name of 2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid (CID 112519079) is 2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid is COc1ccc(Cl)cc1CCN(C)CC(=O)O.
What is the InChIKey of 2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid?
The InChIKey is KPZAKFJKULQMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-14(8-12(15)16)6-5-9-7-10(13)3-4-11(9)17-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid?
2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid has a molecular weight of 257.72 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid is sourced from PubChem (CID 112519079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).