2-(3,4-diamino-2-methoxyphenyl)acetic acid

C9H12N2O3 — CID 171010615

IUPAC2-(3,4-diamino-2-methoxyphenyl)acetic acid
SMILESCOc1c(CC(=O)O)ccc(N)c1N
InChIInChI=1S/C9H12N2O3/c1-14-9-5(4-7(12)13)2-3-6(10)8(9)11/h2-3H,4,10-11H2,1H3,(H,12,13)
InChIKeyZYSLXXADQOGJOW-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.49
Rot. Bonds3

About 2-(3,4-diamino-2-methoxyphenyl)acetic acid

2-(3,4-diamino-2-methoxyphenyl)acetic acid (PubChem CID 171010615) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(3,4-diamino-2-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(3,4-diamino-2-methoxyphenyl)acetic acid
PubChem CID171010615
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-(3,4-diamino-2-methoxyphenyl)acetic acid
SMILESCOc1c(CC(=O)O)ccc(N)c1N
InChIInChI=1S/C9H12N2O3/c1-14-9-5(4-7(12)13)2-3-6(10)8(9)11/h2-3H,4,10-11H2,1H3,(H,12,13)
InChIKeyZYSLXXADQOGJOW-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

2-(2,6-diamino-3-methoxyphenyl)acetic acid
CID 171010490
methyl 2-(4-amino-3-fluoro-2-methoxyphenyl)acetate
CID 171030606
2-[2-methoxy-3-(methoxymethyl)phenyl]acetic acid
CID 83884874
2-(2,3-diamino-5-methoxyphenyl)acetic acid
CID 171011380
2-(6-amino-2-fluoro-3-methoxyphenyl)acetic acid
CID 171034052
2-(3-acetyl-2-methoxyphenyl)acetic acid
CID 175626652
2-(2-fluoro-3-methoxy-4-methylphenyl)acetic acid
CID 171019420
methyl 2-(3,6-diamino-2-methoxyphenyl)acetate
CID 171030798
2-(4,5-diamino-2-methoxyphenyl)acetic acid
CID 171010739
2-(3-tert-butyl-2-methoxyphenyl)acetic acid
CID 21199434
2-(4-amino-2-chloro-3-methoxyphenyl)-N,N-dimethylacetamide
CID 130275786
3-amino-2-methoxy-4-(2-methylpropyl)benzoic acid
CID 170345134

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diamino-2-methoxyphenyl)acetic acid?
The IUPAC name of 2-(3,4-diamino-2-methoxyphenyl)acetic acid (CID 171010615) is 2-(3,4-diamino-2-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-(3,4-diamino-2-methoxyphenyl)acetic acid?
The canonical SMILES for 2-(3,4-diamino-2-methoxyphenyl)acetic acid is COc1c(CC(=O)O)ccc(N)c1N.
What is the InChIKey of 2-(3,4-diamino-2-methoxyphenyl)acetic acid?
The InChIKey is ZYSLXXADQOGJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-14-9-5(4-7(12)13)2-3-6(10)8(9)11/h2-3H,4,10-11H2,1H3,(H,12,13).
What are the key properties of 2-(3,4-diamino-2-methoxyphenyl)acetic acid?
2-(3,4-diamino-2-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-(3,4-diamino-2-methoxyphenyl)acetic acid is sourced from PubChem (CID 171010615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).