methyl 4-amino-3-(4-methylphenoxy)benzoate

C15H15NO3 — CID 79017162

IUPACmethyl 4-amino-3-(4-methylphenoxy)benzoate
SMILESCOC(=O)c1ccc(N)c(Oc2ccc(C)cc2)c1
InChIInChI=1S/C15H15NO3/c1-10-3-6-12(7-4-10)19-14-9-11(15(17)18-2)5-8-13(14)16/h3-9H,16H2,1-2H3
InChIKeyOKNIFYYFCBOIFM-UHFFFAOYSA-N
MW257.29 g/mol
LogP3.16
Rot. Bonds3

About methyl 4-amino-3-(4-methylphenoxy)benzoate

methyl 4-amino-3-(4-methylphenoxy)benzoate (PubChem CID 79017162) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 4-amino-3-(4-methylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(4-methylphenoxy)benzoate
PubChem CID79017162
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Namemethyl 4-amino-3-(4-methylphenoxy)benzoate
SMILESCOC(=O)c1ccc(N)c(Oc2ccc(C)cc2)c1
InChIInChI=1S/C15H15NO3/c1-10-3-6-12(7-4-10)19-14-9-11(15(17)18-2)5-8-13(14)16/h3-9H,16H2,1-2H3
InChIKeyOKNIFYYFCBOIFM-UHFFFAOYSA-N
XLogP3.16
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 4-amino-3-(5-fluoro-2-methylphenoxy)benzoate
CID 102982938
2-(4-methylphenoxy)benzene-1,4-diamine
CID 163806910
methyl 4-amino-3-[(4-methoxyphenyl)methoxy]benzoate
CID 43380178
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-amino-3-(2-methoxy-2-oxoethoxy)benzoate
CID 43380203
methyl 4-methyl-3-phenoxybenzoate
CID 15210812
methyl 4-amino-3-(difluoromethoxy)benzoate
CID 43380209
methyl 6-(4-methylphenoxy)pyridine-3-carboxylate
CID 123190451
methyl 4-amino-3-cyclopropyloxybenzoate
CID 134284521
methyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate
CID 61307558

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(4-methylphenoxy)benzoate?
The IUPAC name of methyl 4-amino-3-(4-methylphenoxy)benzoate (CID 79017162) is methyl 4-amino-3-(4-methylphenoxy)benzoate.
What is the SMILES notation for methyl 4-amino-3-(4-methylphenoxy)benzoate?
The canonical SMILES for methyl 4-amino-3-(4-methylphenoxy)benzoate is COC(=O)c1ccc(N)c(Oc2ccc(C)cc2)c1.
What is the InChIKey of methyl 4-amino-3-(4-methylphenoxy)benzoate?
The InChIKey is OKNIFYYFCBOIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10-3-6-12(7-4-10)19-14-9-11(15(17)18-2)5-8-13(14)16/h3-9H,16H2,1-2H3.
What are the key properties of methyl 4-amino-3-(4-methylphenoxy)benzoate?
methyl 4-amino-3-(4-methylphenoxy)benzoate has a molecular weight of 257.29 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(4-methylphenoxy)benzoate is sourced from PubChem (CID 79017162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).