methyl 4-amino-2-methylbenzoate

C9H11NO2 — CID 11672721

IUPACmethyl 4-amino-2-methylbenzoate
SMILESCOC(=O)c1ccc(N)cc1C
InChIInChI=1S/C9H11NO2/c1-6-5-7(10)3-4-8(6)9(11)12-2/h3-5H,10H2,1-2H3
InChIKeyNRTWXBXJSGGTTE-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.36
Rot. Bonds1

About methyl 4-amino-2-methylbenzoate

methyl 4-amino-2-methylbenzoate (PubChem CID 11672721) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is methyl 4-amino-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-methylbenzoate
PubChem CID11672721
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Namemethyl 4-amino-2-methylbenzoate
SMILESCOC(=O)c1ccc(N)cc1C
InChIInChI=1S/C9H11NO2/c1-6-5-7(10)3-4-8(6)9(11)12-2/h3-5H,10H2,1-2H3
InChIKeyNRTWXBXJSGGTTE-UHFFFAOYSA-N
XLogP1.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-amino-2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-methylbenzoate?
The IUPAC name of methyl 4-amino-2-methylbenzoate (CID 11672721) is methyl 4-amino-2-methylbenzoate.
What is the SMILES notation for methyl 4-amino-2-methylbenzoate?
The canonical SMILES for methyl 4-amino-2-methylbenzoate is COC(=O)c1ccc(N)cc1C.
What is the InChIKey of methyl 4-amino-2-methylbenzoate?
The InChIKey is NRTWXBXJSGGTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-6-5-7(10)3-4-8(6)9(11)12-2/h3-5H,10H2,1-2H3.
What are the key properties of methyl 4-amino-2-methylbenzoate?
methyl 4-amino-2-methylbenzoate has a molecular weight of 165.19 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-methylbenzoate is sourced from PubChem (CID 11672721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).