2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid

C12H17NO5 — CID 171858557

IUPAC2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid
SMILESCNCC(O)C(O)c1cccc(OC)c1C(=O)O
InChIInChI=1S/C12H17NO5/c1-13-6-8(14)11(15)7-4-3-5-9(18-2)10(7)12(16)17/h3-5,8,11,13-15H,6H2,1-2H3,(H,16,17)
InChIKeyBLDLKJZKWXJGLO-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.01
Rot. Bonds6

About 2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid

2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid (PubChem CID 171858557) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid.

Molecular Properties

Compound Name2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid
PubChem CID171858557
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid
SMILESCNCC(O)C(O)c1cccc(OC)c1C(=O)O
InChIInChI=1S/C12H17NO5/c1-13-6-8(14)11(15)7-4-3-5-9(18-2)10(7)12(16)17/h3-5,8,11,13-15H,6H2,1-2H3,(H,16,17)
InChIKeyBLDLKJZKWXJGLO-UHFFFAOYSA-N
XLogP0.01
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluoro-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859159
5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid
CID 171858908
3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid
CID 171858209
1-(2-chloro-6-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859154
2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid
CID 86062059
1-(2-methoxyphenyl)-2-(methylamino)ethanol
CID 14888491
1-[2-(difluoromethyl)-6-methoxyphenyl]-2-(methylamino)ethanone
CID 117330007
2-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenoxy]acetohydrazide
CID 171858840
1-(3-methoxy-2-methylphenyl)-2-(methylamino)ethanol
CID 83698787
2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid
CID 131265931
methyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate
CID 171858798
3-(methylamino)-1-naphthalen-1-ylpropane-1,2-diol
CID 171858135

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid?
The IUPAC name of 2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid (CID 171858557) is 2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid.
What is the SMILES notation for 2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid?
The canonical SMILES for 2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid is CNCC(O)C(O)c1cccc(OC)c1C(=O)O.
What is the InChIKey of 2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid?
The InChIKey is BLDLKJZKWXJGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-13-6-8(14)11(15)7-4-3-5-9(18-2)10(7)12(16)17/h3-5,8,11,13-15H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid?
2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid is sourced from PubChem (CID 171858557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).