ethyl 3-[2-amino-3-(methylamino)phenyl]benzoate

C16H18N2O2 — CID 68550873

IUPACethyl 3-[2-amino-3-(methylamino)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(NC)c2N)c1
InChIInChI=1S/C16H18N2O2/c1-3-20-16(19)12-7-4-6-11(10-12)13-8-5-9-14(18-2)15(13)17/h4-10,18H,3,17H2,1-2H3
InChIKeyLZBRPMNSMKLKKA-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.15
Rot. Bonds4

About ethyl 3-[2-amino-3-(methylamino)phenyl]benzoate

ethyl 3-[2-amino-3-(methylamino)phenyl]benzoate (PubChem CID 68550873) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 3-[2-amino-3-(methylamino)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-amino-3-(methylamino)phenyl]benzoate
PubChem CID68550873
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Nameethyl 3-[2-amino-3-(methylamino)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(NC)c2N)c1
InChIInChI=1S/C16H18N2O2/c1-3-20-16(19)12-7-4-6-11(10-12)13-8-5-9-14(18-2)15(13)17/h4-10,18H,3,17H2,1-2H3
InChIKeyLZBRPMNSMKLKKA-UHFFFAOYSA-N
XLogP3.15
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.15
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

ethyl 3-(2-methylphenyl)benzoate
CID 161279352
ethyl 3-(2-bromophenyl)benzoate
CID 58730981
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 3-(3,4-diaminophenyl)benzoate
CID 154094188
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 3-(hydrazinecarbonyl)benzoate
CID 131844336
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 3-(2-aminoanilino)benzoate
CID 59419795
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-thiophen-2-ylbenzoate
CID 162653930
ethyl 2-(3-ethoxycarbonylphenyl)pyridine-3-carboxylate
CID 134833739

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-amino-3-(methylamino)phenyl]benzoate?
The IUPAC name of ethyl 3-[2-amino-3-(methylamino)phenyl]benzoate (CID 68550873) is ethyl 3-[2-amino-3-(methylamino)phenyl]benzoate.
What is the SMILES notation for ethyl 3-[2-amino-3-(methylamino)phenyl]benzoate?
The canonical SMILES for ethyl 3-[2-amino-3-(methylamino)phenyl]benzoate is CCOC(=O)c1cccc(-c2cccc(NC)c2N)c1.
What is the InChIKey of ethyl 3-[2-amino-3-(methylamino)phenyl]benzoate?
The InChIKey is LZBRPMNSMKLKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-20-16(19)12-7-4-6-11(10-12)13-8-5-9-14(18-2)15(13)17/h4-10,18H,3,17H2,1-2H3.
What are the key properties of ethyl 3-[2-amino-3-(methylamino)phenyl]benzoate?
ethyl 3-[2-amino-3-(methylamino)phenyl]benzoate has a molecular weight of 270.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-amino-3-(methylamino)phenyl]benzoate is sourced from PubChem (CID 68550873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).