ethyl 4,5-diamino-2-methylbenzoate

C10H14N2O2 — CID 171024820

IUPACethyl 4,5-diamino-2-methylbenzoate
SMILESCCOC(=O)c1cc(N)c(N)cc1C
InChIInChI=1S/C10H14N2O2/c1-3-14-10(13)7-5-9(12)8(11)4-6(7)2/h4-5H,3,11-12H2,1-2H3
InChIKeyVXYNPRXOELDORZ-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.34
Rot. Bonds2

About ethyl 4,5-diamino-2-methylbenzoate

ethyl 4,5-diamino-2-methylbenzoate (PubChem CID 171024820) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is ethyl 4,5-diamino-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4,5-diamino-2-methylbenzoate
PubChem CID171024820
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Nameethyl 4,5-diamino-2-methylbenzoate
SMILESCCOC(=O)c1cc(N)c(N)cc1C
InChIInChI=1S/C10H14N2O2/c1-3-14-10(13)7-5-9(12)8(11)4-6(7)2/h4-5H,3,11-12H2,1-2H3
InChIKeyVXYNPRXOELDORZ-UHFFFAOYSA-N
XLogP1.34
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4,5-diamino-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

Related Compounds

diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate
CID 19800643
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 4-ethoxy-2,5-dimethylbenzoate
CID 82552309
ethyl 5-ethoxy-4-iodo-2-methylbenzoate
CID 162352683
ethyl 5,6-diamino-2-methylpyridine-3-carboxylate
CID 170959467
2-methoxyethyl 5-amino-2,4-dimethylbenzoate
CID 104538496
ethyl 2,4-dimethyl-5-methylsulfanylbenzoate
CID 164892847
ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate
CID 171011069
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 4-aminobenzoate
CID 2337
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-diamino-2-methylbenzoate?
The IUPAC name of ethyl 4,5-diamino-2-methylbenzoate (CID 171024820) is ethyl 4,5-diamino-2-methylbenzoate.
What is the SMILES notation for ethyl 4,5-diamino-2-methylbenzoate?
The canonical SMILES for ethyl 4,5-diamino-2-methylbenzoate is CCOC(=O)c1cc(N)c(N)cc1C.
What is the InChIKey of ethyl 4,5-diamino-2-methylbenzoate?
The InChIKey is VXYNPRXOELDORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-3-14-10(13)7-5-9(12)8(11)4-6(7)2/h4-5H,3,11-12H2,1-2H3.
What are the key properties of ethyl 4,5-diamino-2-methylbenzoate?
ethyl 4,5-diamino-2-methylbenzoate has a molecular weight of 194.23 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-diamino-2-methylbenzoate is sourced from PubChem (CID 171024820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).