(3-methylanilino) acetate

C9H11NO2 — CID 20975539

IUPAC(3-methylanilino) acetate
SMILESCC(=O)ONc1cccc(C)c1
InChIInChI=1S/C9H11NO2/c1-7-4-3-5-9(6-7)10-12-8(2)11/h3-6,10H,1-2H3
InChIKeyJXJRAGXQNMRHHC-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.89
Rot. Bonds2

About (3-methylanilino) acetate

(3-methylanilino) acetate (PubChem CID 20975539) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is (3-methylanilino) acetate.

Molecular Properties

Compound Name(3-methylanilino) acetate
PubChem CID20975539
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name(3-methylanilino) acetate
SMILESCC(=O)ONc1cccc(C)c1
InChIInChI=1S/C9H11NO2/c1-7-4-3-5-9(6-7)10-12-8(2)11/h3-6,10H,1-2H3
InChIKeyJXJRAGXQNMRHHC-UHFFFAOYSA-N
XLogP1.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methylanilino) acetate?
The IUPAC name of (3-methylanilino) acetate (CID 20975539) is (3-methylanilino) acetate.
What is the SMILES notation for (3-methylanilino) acetate?
The canonical SMILES for (3-methylanilino) acetate is CC(=O)ONc1cccc(C)c1.
What is the InChIKey of (3-methylanilino) acetate?
The InChIKey is JXJRAGXQNMRHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-7-4-3-5-9(6-7)10-12-8(2)11/h3-6,10H,1-2H3.
What are the key properties of (3-methylanilino) acetate?
(3-methylanilino) acetate has a molecular weight of 165.19 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylanilino) acetate is sourced from PubChem (CID 20975539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).