2-(4-chloro-N-(2-hydroxy-3-methoxypropyl)anilino)acetic acid

C12H16ClNO4 — CID 63928196

IUPAC2-(4-chloro-N-(2-hydroxy-3-methoxypropyl)anilino)acetic acid
SMILESCOCC(O)CN(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO4/c1-18-8-11(15)6-14(7-12(16)17)10-4-2-9(13)3-5-10/h2-5,11,15H,6-8H2,1H3,(H,16,17)
InChIKeyBJLCDJMVDQRMFF-UHFFFAOYSA-N
MW273.72 g/mol
LogP1.24
Rot. Bonds7

About 2-(4-chloro-N-(2-hydroxy-3-methoxypropyl)anilino)acetic acid

2-(4-chloro-N-(2-hydroxy-3-methoxypropyl)anilino)acetic acid (PubChem CID 63928196) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-(4-chloro-N-(2-hydroxy-3-methoxypropyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-N-(2-hydroxy-3-methoxypropyl)anilino)acetic acid
PubChem CID63928196
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name2-(4-chloro-N-(2-hydroxy-3-methoxypropyl)anilino)acetic acid
SMILESCOCC(O)CN(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO4/c1-18-8-11(15)6-14(7-12(16)17)10-4-2-9(13)3-5-10/h2-5,11,15H,6-8H2,1H3,(H,16,17)
InChIKeyBJLCDJMVDQRMFF-UHFFFAOYSA-N
XLogP1.24
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)acetate
CID 12801053
2-[4-chloro-N-(2-phenylpropyl)anilino]acetic acid
CID 65058054
3-(N-(2-hydroxy-3-methoxypropyl)anilino)propanoic acid
CID 63930935
2-(4-chloro-N-hexylanilino)acetic acid
CID 60834817
3-(4-chlorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 54941815
2-(4-chloro-N-pentylanilino)acetic acid
CID 60834965
2-(4-chloro-N-[2-(dimethylamino)-2-oxoethyl]anilino)acetic acid
CID 54925633
2-(N-(2-amino-2-oxoethyl)-4-chloroanilino)acetic acid
CID 60834959
2-[4-chloro-N-(2-methylidenebutyl)anilino]acetic acid
CID 66045975
2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid
CID 114473132
2-(4-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]anilino)acetic acid
CID 60834961
2-(4-chloro-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid
CID 60832897

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(2-hydroxy-3-methoxypropyl)anilino)acetic acid?
The IUPAC name of 2-(4-chloro-N-(2-hydroxy-3-methoxypropyl)anilino)acetic acid (CID 63928196) is 2-(4-chloro-N-(2-hydroxy-3-methoxypropyl)anilino)acetic acid.
What is the SMILES notation for 2-(4-chloro-N-(2-hydroxy-3-methoxypropyl)anilino)acetic acid?
The canonical SMILES for 2-(4-chloro-N-(2-hydroxy-3-methoxypropyl)anilino)acetic acid is COCC(O)CN(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloro-N-(2-hydroxy-3-methoxypropyl)anilino)acetic acid?
The InChIKey is BJLCDJMVDQRMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-18-8-11(15)6-14(7-12(16)17)10-4-2-9(13)3-5-10/h2-5,11,15H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-(4-chloro-N-(2-hydroxy-3-methoxypropyl)anilino)acetic acid?
2-(4-chloro-N-(2-hydroxy-3-methoxypropyl)anilino)acetic acid has a molecular weight of 273.72 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(2-hydroxy-3-methoxypropyl)anilino)acetic acid is sourced from PubChem (CID 63928196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).