ethyl 5-amino-2-(3-methylanilino)benzoate

C16H18N2O2 — CID 61307109

IUPACethyl 5-amino-2-(3-methylanilino)benzoate
SMILESCCOC(=O)c1cc(N)ccc1Nc1cccc(C)c1
InChIInChI=1S/C16H18N2O2/c1-3-20-16(19)14-10-12(17)7-8-15(14)18-13-6-4-5-11(2)9-13/h4-10,18H,3,17H2,1-2H3
InChIKeyREFQHBXMCOOHQJ-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.50
Rot. Bonds4

About ethyl 5-amino-2-(3-methylanilino)benzoate

ethyl 5-amino-2-(3-methylanilino)benzoate (PubChem CID 61307109) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 5-amino-2-(3-methylanilino)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(3-methylanilino)benzoate
PubChem CID61307109
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Nameethyl 5-amino-2-(3-methylanilino)benzoate
SMILESCCOC(=O)c1cc(N)ccc1Nc1cccc(C)c1
InChIInChI=1S/C16H18N2O2/c1-3-20-16(19)14-10-12(17)7-8-15(14)18-13-6-4-5-11(2)9-13/h4-10,18H,3,17H2,1-2H3
InChIKeyREFQHBXMCOOHQJ-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
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 5-amino-2-(3-ethylanilino)benzoate
CID 63425793
ethyl 5-amino-2-(3-methoxyanilino)benzoate
CID 61306565
ethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate
CID 63423036
ethyl 5-amino-2-(4-ethylanilino)benzoate
CID 63425348
ethyl 5-amino-2-(4-chloroanilino)benzoate
CID 61306369
ethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate
CID 103481240
ethyl 5-amino-2-(2-fluoroanilino)benzoate
CID 61305653
ethyl 5-amino-2-(2,4-dibromoanilino)benzoate
CID 63423028
ethyl 5-amino-2-(3-chloro-2-fluoroanilino)benzoate
CID 63425405
ethyl 5-amino-2-(ethylamino)benzoate
CID 61313445
ethyl 5-amino-2-(2,5-dibromoanilino)benzoate
CID 63423432
propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate
CID 100647977

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(3-methylanilino)benzoate?
The IUPAC name of ethyl 5-amino-2-(3-methylanilino)benzoate (CID 61307109) is ethyl 5-amino-2-(3-methylanilino)benzoate.
What is the SMILES notation for ethyl 5-amino-2-(3-methylanilino)benzoate?
The canonical SMILES for ethyl 5-amino-2-(3-methylanilino)benzoate is CCOC(=O)c1cc(N)ccc1Nc1cccc(C)c1.
What is the InChIKey of ethyl 5-amino-2-(3-methylanilino)benzoate?
The InChIKey is REFQHBXMCOOHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-20-16(19)14-10-12(17)7-8-15(14)18-13-6-4-5-11(2)9-13/h4-10,18H,3,17H2,1-2H3.
What are the key properties of ethyl 5-amino-2-(3-methylanilino)benzoate?
ethyl 5-amino-2-(3-methylanilino)benzoate has a molecular weight of 270.33 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(3-methylanilino)benzoate is sourced from PubChem (CID 61307109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).