2-(4,5-diamino-2-methoxyphenyl)acetic acid

C9H12N2O3 — CID 171010739

IUPAC2-(4,5-diamino-2-methoxyphenyl)acetic acid
SMILESCOc1cc(N)c(N)cc1CC(=O)O
InChIInChI=1S/C9H12N2O3/c1-14-8-4-7(11)6(10)2-5(8)3-9(12)13/h2,4H,3,10-11H2,1H3,(H,12,13)
InChIKeyKTRKIYZCNXQTMN-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.49
Rot. Bonds3

About 2-(4,5-diamino-2-methoxyphenyl)acetic acid

2-(4,5-diamino-2-methoxyphenyl)acetic acid (PubChem CID 171010739) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(4,5-diamino-2-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(4,5-diamino-2-methoxyphenyl)acetic acid
PubChem CID171010739
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-(4,5-diamino-2-methoxyphenyl)acetic acid
SMILESCOc1cc(N)c(N)cc1CC(=O)O
InChIInChI=1S/C9H12N2O3/c1-14-8-4-7(11)6(10)2-5(8)3-9(12)13/h2,4H,3,10-11H2,1H3,(H,12,13)
InChIKeyKTRKIYZCNXQTMN-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-(4,5-dihydroxy-2-methoxyphenyl)acetic acid
CID 141381031
2-[2,5-dimethoxy-4-(methoxymethyl)phenyl]acetic acid
CID 117353062
2-(5-fluoro-2-methoxy-4-methylphenyl)acetic acid
CID 84668061
2-(6-methoxy-2H-benzotriazol-5-yl)acetic acid
CID 175360709
2-(2,6-diamino-3-methoxyphenyl)acetic acid
CID 171010490
2-(4-amino-6,7-dimethoxy-1H-indol-3-yl)acetic acid
CID 10586748
2-(2,5-dimethoxy-4-phenylphenyl)acetic acid
CID 4270797
2-(2,3-diamino-5-methoxyphenyl)acetic acid
CID 171011380
2-(6-amino-2-fluoro-3-methoxyphenyl)acetic acid
CID 171034052
2-(4-amino-3-chloro-5-methoxyphenyl)acetic acid
CID 91620100
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 131321390

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-diamino-2-methoxyphenyl)acetic acid?
The IUPAC name of 2-(4,5-diamino-2-methoxyphenyl)acetic acid (CID 171010739) is 2-(4,5-diamino-2-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-(4,5-diamino-2-methoxyphenyl)acetic acid?
The canonical SMILES for 2-(4,5-diamino-2-methoxyphenyl)acetic acid is COc1cc(N)c(N)cc1CC(=O)O.
What is the InChIKey of 2-(4,5-diamino-2-methoxyphenyl)acetic acid?
The InChIKey is KTRKIYZCNXQTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-14-8-4-7(11)6(10)2-5(8)3-9(12)13/h2,4H,3,10-11H2,1H3,(H,12,13).
What are the key properties of 2-(4,5-diamino-2-methoxyphenyl)acetic acid?
2-(4,5-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-(4,5-diamino-2-methoxyphenyl)acetic acid is sourced from PubChem (CID 171010739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).