2-amino-3,4,5-trimethylbenzoic acid

C10H13NO2 — CID 22633906

IUPAC2-amino-3,4,5-trimethylbenzoic acid
SMILESCc1cc(C(=O)O)c(N)c(C)c1C
InChIInChI=1S/C10H13NO2/c1-5-4-8(10(12)13)9(11)7(3)6(5)2/h4H,11H2,1-3H3,(H,12,13)
InChIKeyIFICASWEIMWBKB-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.89
Rot. Bonds1

About 2-amino-3,4,5-trimethylbenzoic acid

2-amino-3,4,5-trimethylbenzoic acid (PubChem CID 22633906) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-amino-3,4,5-trimethylbenzoic acid.

Molecular Properties

Compound Name2-amino-3,4,5-trimethylbenzoic acid
PubChem CID22633906
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-amino-3,4,5-trimethylbenzoic acid
SMILESCc1cc(C(=O)O)c(N)c(C)c1C
InChIInChI=1S/C10H13NO2/c1-5-4-8(10(12)13)9(11)7(3)6(5)2/h4H,11H2,1-3H3,(H,12,13)
InChIKeyIFICASWEIMWBKB-UHFFFAOYSA-N
XLogP1.89
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,4,5-trimethylbenzoic acid?
The IUPAC name of 2-amino-3,4,5-trimethylbenzoic acid (CID 22633906) is 2-amino-3,4,5-trimethylbenzoic acid.
What is the SMILES notation for 2-amino-3,4,5-trimethylbenzoic acid?
The canonical SMILES for 2-amino-3,4,5-trimethylbenzoic acid is Cc1cc(C(=O)O)c(N)c(C)c1C.
What is the InChIKey of 2-amino-3,4,5-trimethylbenzoic acid?
The InChIKey is IFICASWEIMWBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-5-4-8(10(12)13)9(11)7(3)6(5)2/h4H,11H2,1-3H3,(H,12,13).
What are the key properties of 2-amino-3,4,5-trimethylbenzoic acid?
2-amino-3,4,5-trimethylbenzoic acid has a molecular weight of 179.22 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,4,5-trimethylbenzoic acid is sourced from PubChem (CID 22633906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).