2-(2,3-diamino-5-methoxyphenyl)acetic acid

C9H12N2O3 — CID 171011380

IUPAC2-(2,3-diamino-5-methoxyphenyl)acetic acid
SMILESCOc1cc(N)c(N)c(CC(=O)O)c1
InChIInChI=1S/C9H12N2O3/c1-14-6-2-5(3-8(12)13)9(11)7(10)4-6/h2,4H,3,10-11H2,1H3,(H,12,13)
InChIKeyJACVUPLGUICFND-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.49
Rot. Bonds3

About 2-(2,3-diamino-5-methoxyphenyl)acetic acid

2-(2,3-diamino-5-methoxyphenyl)acetic acid (PubChem CID 171011380) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(2,3-diamino-5-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(2,3-diamino-5-methoxyphenyl)acetic acid
PubChem CID171011380
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-(2,3-diamino-5-methoxyphenyl)acetic acid
SMILESCOc1cc(N)c(N)c(CC(=O)O)c1
InChIInChI=1S/C9H12N2O3/c1-14-6-2-5(3-8(12)13)9(11)7(10)4-6/h2,4H,3,10-11H2,1H3,(H,12,13)
InChIKeyJACVUPLGUICFND-UHFFFAOYSA-N
XLogP0.49
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-5-methoxy-2-methylaniline
CID 131487769
2-(4,5-diamino-2-methoxyphenyl)acetic acid
CID 171010739
2-amino-5-methoxybenzene-1,3-dicarboxylic acid
CID 66762655
2-(2-ethyl-3,5-dimethoxyphenyl)acetic acid
CID 117321866
2-[2-(2-aminoethyl)-4-methoxyphenyl]acetic acid
CID 168876495
2-[3-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetic acid
CID 130139281
2-(3,4-diamino-2-methoxyphenyl)acetic acid
CID 171010615
1,3,5-trimethoxybenzene;urea
CID 174919725
2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid
CID 171008028
2-(2,6-diamino-3-methoxyphenyl)acetic acid
CID 171010490
2-(3-tert-butyl-5-methoxyphenyl)acetic acid
CID 21199158
2-(3,4-diamino-5-methylphenyl)acetic acid
CID 171013665

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-diamino-5-methoxyphenyl)acetic acid?
The IUPAC name of 2-(2,3-diamino-5-methoxyphenyl)acetic acid (CID 171011380) is 2-(2,3-diamino-5-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-(2,3-diamino-5-methoxyphenyl)acetic acid?
The canonical SMILES for 2-(2,3-diamino-5-methoxyphenyl)acetic acid is COc1cc(N)c(N)c(CC(=O)O)c1.
What is the InChIKey of 2-(2,3-diamino-5-methoxyphenyl)acetic acid?
The InChIKey is JACVUPLGUICFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-14-6-2-5(3-8(12)13)9(11)7(10)4-6/h2,4H,3,10-11H2,1H3,(H,12,13).
What are the key properties of 2-(2,3-diamino-5-methoxyphenyl)acetic acid?
2-(2,3-diamino-5-methoxyphenyl)acetic acid has a molecular weight of 196.21 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-diamino-5-methoxyphenyl)acetic acid is sourced from PubChem (CID 171011380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).