2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]acetic acid

C11H15NO4 — CID 107711518

IUPAC2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]acetic acid
SMILESCC(c1c(O)cccc1O)N(C)CC(=O)O
InChIInChI=1S/C11H15NO4/c1-7(12(2)6-10(15)16)11-8(13)4-3-5-9(11)14/h3-5,7,13-14H,6H2,1-2H3,(H,15,16)
InChIKeyQMLRECRXMVUQRM-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.18
Rot. Bonds4

About 2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]acetic acid

2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]acetic acid (PubChem CID 107711518) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]acetic acid
PubChem CID107711518
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]acetic acid
SMILESCC(c1c(O)cccc1O)N(C)CC(=O)O
InChIInChI=1S/C11H15NO4/c1-7(12(2)6-10(15)16)11-8(13)4-3-5-9(11)14/h3-5,7,13-14H,6H2,1-2H3,(H,15,16)
InChIKeyQMLRECRXMVUQRM-UHFFFAOYSA-N
XLogP1.18
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]-N,N-dimethylacetamide
CID 107711729
2-[1-(2,6-dihydroxyphenyl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107711650
2-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol
CID 107712009
2-[1-(2-fluorophenyl)ethyl-methylamino]acetic acid
CID 62979540
2-[methyl-[(1R)-1-pyridin-2-ylethyl]amino]acetic acid
CID 95935067
2-[1-[butyl(methyl)amino]ethyl]benzene-1,3-diol
CID 107711667
2-[1-[methyl-[2-(methylamino)ethyl]amino]ethyl]benzene-1,3-diol
CID 107711428
2-[methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid
CID 106758914
2-[(2,6-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid
CID 107687977
2-[ethyl-[1-(2-hydroxyphenyl)ethyl]amino]acetic acid
CID 65063433
2-[methyl-(2-methyl-1-thiophen-2-ylpropyl)amino]acetic acid
CID 65056388
2-[carboxymethyl(methyl)amino]-2-(4-propan-2-ylphenyl)acetic acid
CID 84748660

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]acetic acid?
The IUPAC name of 2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]acetic acid (CID 107711518) is 2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]acetic acid?
The canonical SMILES for 2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]acetic acid is CC(c1c(O)cccc1O)N(C)CC(=O)O.
What is the InChIKey of 2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]acetic acid?
The InChIKey is QMLRECRXMVUQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-7(12(2)6-10(15)16)11-8(13)4-3-5-9(11)14/h3-5,7,13-14H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]acetic acid?
2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]acetic acid has a molecular weight of 225.24 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]acetic acid is sourced from PubChem (CID 107711518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).