2-(3,4-diamino-5-methylphenyl)acetic acid

C9H12N2O2 — CID 171013665

IUPAC2-(3,4-diamino-5-methylphenyl)acetic acid
SMILESCc1cc(CC(=O)O)cc(N)c1N
InChIInChI=1S/C9H12N2O2/c1-5-2-6(4-8(12)13)3-7(10)9(5)11/h2-3H,4,10-11H2,1H3,(H,12,13)
InChIKeyZCVLQTNLCUHBTB-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.79
Rot. Bonds2

About 2-(3,4-diamino-5-methylphenyl)acetic acid

2-(3,4-diamino-5-methylphenyl)acetic acid (PubChem CID 171013665) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-(3,4-diamino-5-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3,4-diamino-5-methylphenyl)acetic acid
PubChem CID171013665
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-(3,4-diamino-5-methylphenyl)acetic acid
SMILESCc1cc(CC(=O)O)cc(N)c1N
InChIInChI=1S/C9H12N2O2/c1-5-2-6(4-8(12)13)3-7(10)9(5)11/h2-3H,4,10-11H2,1H3,(H,12,13)
InChIKeyZCVLQTNLCUHBTB-UHFFFAOYSA-N
XLogP0.79
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetyl-3-amino-5-methylphenyl)acetic acid
CID 54067332
1-(4-amino-3,5-dimethylphenyl)propan-2-one
CID 84767449
2-(3,5-diamino-4-chlorophenyl)acetic acid
CID 70542529
5-ethyl-3-methylbenzene-1,2-diamine
CID 67923702
2-(3-amino-4,5-dibromophenyl)acetic acid
CID 171033980
1-(4-amino-3,5-dimethylphenyl)-3,3-dimethylbutan-2-one
CID 101046615
2-(3,5-dimethylphenyl)acetic acid;ethane
CID 143170600
potassium 2-(4-amino-3,5-diiodophenyl)acetic acid
CID 54609109
2-(4-chloro-3-hydroxy-5-methylphenyl)acetic acid
CID 84775971
2-(2,3,5-triaminophenyl)acetic acid
CID 66873284
2-(3-amino-4-bromo-5-chlorophenyl)acetic acid
CID 131299172
2-(3-amino-5-bromo-4-chlorophenyl)acetic acid
CID 131299171

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diamino-5-methylphenyl)acetic acid?
The IUPAC name of 2-(3,4-diamino-5-methylphenyl)acetic acid (CID 171013665) is 2-(3,4-diamino-5-methylphenyl)acetic acid.
What is the SMILES notation for 2-(3,4-diamino-5-methylphenyl)acetic acid?
The canonical SMILES for 2-(3,4-diamino-5-methylphenyl)acetic acid is Cc1cc(CC(=O)O)cc(N)c1N.
What is the InChIKey of 2-(3,4-diamino-5-methylphenyl)acetic acid?
The InChIKey is ZCVLQTNLCUHBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-5-2-6(4-8(12)13)3-7(10)9(5)11/h2-3H,4,10-11H2,1H3,(H,12,13).
What are the key properties of 2-(3,4-diamino-5-methylphenyl)acetic acid?
2-(3,4-diamino-5-methylphenyl)acetic acid has a molecular weight of 180.21 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diamino-5-methylphenyl)acetic acid is sourced from PubChem (CID 171013665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).