2-[5-chloro-2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetic acid

C12H16ClNO4 — CID 171858485

IUPAC2-[5-chloro-2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetic acid
SMILESCNCC(O)C(O)c1ccc(Cl)cc1CC(=O)O
InChIInChI=1S/C12H16ClNO4/c1-14-6-10(15)12(18)9-3-2-8(13)4-7(9)5-11(16)17/h2-4,10,12,14-15,18H,5-6H2,1H3,(H,16,17)
InChIKeyVUVGRFRCQZRJRD-UHFFFAOYSA-N
MW273.72 g/mol
LogP0.58
Rot. Bonds6

About 2-[5-chloro-2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetic acid

2-[5-chloro-2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetic acid (PubChem CID 171858485) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-[5-chloro-2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetic acid
PubChem CID171858485
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name2-[5-chloro-2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetic acid
SMILESCNCC(O)C(O)c1ccc(Cl)cc1CC(=O)O
InChIInChI=1S/C12H16ClNO4/c1-14-6-10(15)12(18)9-3-2-8(13)4-7(9)5-11(16)17/h2-4,10,12,14-15,18H,5-6H2,1H3,(H,16,17)
InChIKeyVUVGRFRCQZRJRD-UHFFFAOYSA-N
XLogP0.58
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid
CID 171856466
2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid
CID 171872843
3-(methylamino)-1-(2,4,6-trichlorophenyl)propane-1,2-diol
CID 171859145
1-(4-chloro-2,6-difluorophenyl)-3-(methylamino)propane-1,2-diol
CID 171859147
2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897925
4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutanoic acid
CID 171877376
2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170830367
benzyl N-[3-(4-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855523
methyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate
CID 171858798
4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171893685
1-[5-chloro-2-(difluoromethyl)phenyl]-2-(methylamino)ethanol
CID 84699078
2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid
CID 171896472

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetic acid (CID 171858485) is 2-[5-chloro-2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetic acid is CNCC(O)C(O)c1ccc(Cl)cc1CC(=O)O.
What is the InChIKey of 2-[5-chloro-2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetic acid?
The InChIKey is VUVGRFRCQZRJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-14-6-10(15)12(18)9-3-2-8(13)4-7(9)5-11(16)17/h2-4,10,12,14-15,18H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[5-chloro-2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetic acid?
2-[5-chloro-2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetic acid has a molecular weight of 273.72 g/mol, XLogP of 0.58, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetic acid is sourced from PubChem (CID 171858485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).