methyl 2,6-diamino-4-methylbenzoate

C9H12N2O2 — CID 57005581

IUPACmethyl 2,6-diamino-4-methylbenzoate
SMILESCOC(=O)c1c(N)cc(C)cc1N
InChIInChI=1S/C9H12N2O2/c1-5-3-6(10)8(7(11)4-5)9(12)13-2/h3-4H,10-11H2,1-2H3
InChIKeyHYWFMEWWJLKYSI-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.95
Rot. Bonds1

About methyl 2,6-diamino-4-methylbenzoate

methyl 2,6-diamino-4-methylbenzoate (PubChem CID 57005581) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is methyl 2,6-diamino-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2,6-diamino-4-methylbenzoate
PubChem CID57005581
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namemethyl 2,6-diamino-4-methylbenzoate
SMILESCOC(=O)c1c(N)cc(C)cc1N
InChIInChI=1S/C9H12N2O2/c1-5-3-6(10)8(7(11)4-5)9(12)13-2/h3-4H,10-11H2,1-2H3
InChIKeyHYWFMEWWJLKYSI-UHFFFAOYSA-N
XLogP0.95
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4,6-diiodobenzoate
CID 131028131
methyl 2-bromo-6-methoxy-4-methylbenzoate
CID 131571663
methyl 3-amino-2,6-difluoro-5-methylbenzoate
CID 84669845
dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate
CID 11499546
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499
methyl 4-amino-2-methylthiophene-3-carboxylate
CID 12710776
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
methyl 6-amino-3-chloro-2,4-difluorobenzoate
CID 139378115
methyl 4-amino-2-methyl-6-propylpyridine-3-carboxylate
CID 19093664
methyl 4-amino-2-(3-fluoro-5-methylphenyl)-6-methylpyrimidine-5-carboxylate
CID 116647671
methyl 2-amino-6-bromo-3,5-dimethylbenzoate
CID 102741946

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-diamino-4-methylbenzoate?
The IUPAC name of methyl 2,6-diamino-4-methylbenzoate (CID 57005581) is methyl 2,6-diamino-4-methylbenzoate.
What is the SMILES notation for methyl 2,6-diamino-4-methylbenzoate?
The canonical SMILES for methyl 2,6-diamino-4-methylbenzoate is COC(=O)c1c(N)cc(C)cc1N.
What is the InChIKey of methyl 2,6-diamino-4-methylbenzoate?
The InChIKey is HYWFMEWWJLKYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-5-3-6(10)8(7(11)4-5)9(12)13-2/h3-4H,10-11H2,1-2H3.
What are the key properties of methyl 2,6-diamino-4-methylbenzoate?
methyl 2,6-diamino-4-methylbenzoate has a molecular weight of 180.21 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-diamino-4-methylbenzoate is sourced from PubChem (CID 57005581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).