methyl 5-amino-2-(4-methoxyanilino)benzoate

C15H16N2O3 — CID 21438625

IUPACmethyl 5-amino-2-(4-methoxyanilino)benzoate
SMILESCOC(=O)c1cc(N)ccc1Nc1ccc(OC)cc1
InChIInChI=1S/C15H16N2O3/c1-19-12-6-4-11(5-7-12)17-14-8-3-10(16)9-13(14)15(18)20-2/h3-9,17H,16H2,1-2H3
InChIKeyYKWOCACETQKBJX-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.81
Rot. Bonds4

About methyl 5-amino-2-(4-methoxyanilino)benzoate

methyl 5-amino-2-(4-methoxyanilino)benzoate (PubChem CID 21438625) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 5-amino-2-(4-methoxyanilino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(4-methoxyanilino)benzoate
PubChem CID21438625
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Namemethyl 5-amino-2-(4-methoxyanilino)benzoate
SMILESCOC(=O)c1cc(N)ccc1Nc1ccc(OC)cc1
InChIInChI=1S/C15H16N2O3/c1-19-12-6-4-11(5-7-12)17-14-8-3-10(16)9-13(14)15(18)20-2/h3-9,17H,16H2,1-2H3
InChIKeyYKWOCACETQKBJX-UHFFFAOYSA-N
XLogP2.81
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(4-methoxyanilino)-N-(2-methoxyethyl)benzamide
CID 100648665
methyl 5-amino-2-[(6-methoxy-3-pyridinyl)amino]benzoate
CID 61306530
methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 61313670
methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate
CID 107615632
methyl 5-amino-2-(2,3,4-trifluoroanilino)benzoate
CID 61307392
methyl 2-amino-3-(4-methoxyanilino)benzoate
CID 115544118
methyl 5-amino-2-(2-chloroanilino)benzoate
CID 61305288
4-methoxyaniline;2-(4-methoxyanilino)benzoic acid
CID 158145987
methyl 5-amino-2-(2-fluoroanilino)benzoate
CID 61306024
ethyl 5-amino-2-(3-methoxyanilino)benzoate
CID 61306565
methyl 5-amino-2-(4-fluoro-2-methylanilino)benzoate
CID 61306561
ethyl 5-amino-2-(4-ethylanilino)benzoate
CID 63425348

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(4-methoxyanilino)benzoate?
The IUPAC name of methyl 5-amino-2-(4-methoxyanilino)benzoate (CID 21438625) is methyl 5-amino-2-(4-methoxyanilino)benzoate.
What is the SMILES notation for methyl 5-amino-2-(4-methoxyanilino)benzoate?
The canonical SMILES for methyl 5-amino-2-(4-methoxyanilino)benzoate is COC(=O)c1cc(N)ccc1Nc1ccc(OC)cc1.
What is the InChIKey of methyl 5-amino-2-(4-methoxyanilino)benzoate?
The InChIKey is YKWOCACETQKBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-19-12-6-4-11(5-7-12)17-14-8-3-10(16)9-13(14)15(18)20-2/h3-9,17H,16H2,1-2H3.
What are the key properties of methyl 5-amino-2-(4-methoxyanilino)benzoate?
methyl 5-amino-2-(4-methoxyanilino)benzoate has a molecular weight of 272.30 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(4-methoxyanilino)benzoate is sourced from PubChem (CID 21438625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).