2-[(3,4-dihydroxyphenyl)methylamino]acetic acid

C9H11NO4 — CID 43135200

IUPAC2-[(3,4-dihydroxyphenyl)methylamino]acetic acid
SMILESO=C(O)CNCc1ccc(O)c(O)c1
InChIInChI=1S/C9H11NO4/c11-7-2-1-6(3-8(7)12)4-10-5-9(13)14/h1-3,10-12H,4-5H2,(H,13,14)
InChIKeyXNIIMJVOKAQSKZ-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.27
Rot. Bonds4

About 2-[(3,4-dihydroxyphenyl)methylamino]acetic acid

2-[(3,4-dihydroxyphenyl)methylamino]acetic acid (PubChem CID 43135200) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)methylamino]acetic acid
PubChem CID43135200
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-[(3,4-dihydroxyphenyl)methylamino]acetic acid
SMILESO=C(O)CNCc1ccc(O)c(O)c1
InChIInChI=1S/C9H11NO4/c11-7-2-1-6(3-8(7)12)4-10-5-9(13)14/h1-3,10-12H,4-5H2,(H,13,14)
InChIKeyXNIIMJVOKAQSKZ-UHFFFAOYSA-N
XLogP0.27
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid
CID 43139941
[(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid
CID 83291612
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
4-[(2-hydroxyethylamino)methyl]benzene-1,2-diol
CID 28832999
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
2-[(4-hydroxyphenyl)methylamino]acetic acid;2-methylpropane
CID 163373715
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid
CID 45092844
2-[(3,4-dihydroxyphenyl)methylamino]ethylurea
CID 83111530
2-[[2-[(4-hydroxy-3-methoxyphenyl)methylamino]acetyl]amino]acetic acid
CID 82364245
N-[(3,4-dihydroxyphenyl)methyl]-2-hydroxyprop-2-enamide
CID 174910195
4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol
CID 28714440
4-(methylaminomethyl)benzene-1,2-diol
CID 14515287

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyphenyl)methylamino]acetic acid?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)methylamino]acetic acid (CID 43135200) is 2-[(3,4-dihydroxyphenyl)methylamino]acetic acid.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)methylamino]acetic acid?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)methylamino]acetic acid is O=C(O)CNCc1ccc(O)c(O)c1.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)methylamino]acetic acid?
The InChIKey is XNIIMJVOKAQSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c11-7-2-1-6(3-8(7)12)4-10-5-9(13)14/h1-3,10-12H,4-5H2,(H,13,14).
What are the key properties of 2-[(3,4-dihydroxyphenyl)methylamino]acetic acid?
2-[(3,4-dihydroxyphenyl)methylamino]acetic acid has a molecular weight of 197.19 g/mol, XLogP of 0.27, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)methylamino]acetic acid is sourced from PubChem (CID 43135200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).