ethyl 3-amino-4-(methylamino)benzoate

C10H14N2O2 — CID 2824047

IUPACethyl 3-amino-4-(methylamino)benzoate
SMILESCCOC(=O)c1ccc(NC)c(N)c1
InChIInChI=1S/C10H14N2O2/c1-3-14-10(13)7-4-5-9(12-2)8(11)6-7/h4-6,12H,3,11H2,1-2H3
InChIKeyZPJHHBPBCFRECW-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.49
Rot. Bonds3

About ethyl 3-amino-4-(methylamino)benzoate

ethyl 3-amino-4-(methylamino)benzoate (PubChem CID 2824047) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is ethyl 3-amino-4-(methylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(methylamino)benzoate
PubChem CID2824047
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Nameethyl 3-amino-4-(methylamino)benzoate
SMILESCCOC(=O)c1ccc(NC)c(N)c1
InChIInChI=1S/C10H14N2O2/c1-3-14-10(13)7-4-5-9(12-2)8(11)6-7/h4-6,12H,3,11H2,1-2H3
InChIKeyZPJHHBPBCFRECW-UHFFFAOYSA-N
XLogP1.49
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(methylamino)benzoate?
The IUPAC name of ethyl 3-amino-4-(methylamino)benzoate (CID 2824047) is ethyl 3-amino-4-(methylamino)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(methylamino)benzoate?
The canonical SMILES for ethyl 3-amino-4-(methylamino)benzoate is CCOC(=O)c1ccc(NC)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(methylamino)benzoate?
The InChIKey is ZPJHHBPBCFRECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-3-14-10(13)7-4-5-9(12-2)8(11)6-7/h4-6,12H,3,11H2,1-2H3.
What are the key properties of ethyl 3-amino-4-(methylamino)benzoate?
ethyl 3-amino-4-(methylamino)benzoate has a molecular weight of 194.23 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(methylamino)benzoate is sourced from PubChem (CID 2824047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).