methyl 5-amino-2-hydroxy-3-methyl-6-(2-methylphenyl)benzoate

C16H17NO3 — CID 101465443

IUPACmethyl 5-amino-2-hydroxy-3-methyl-6-(2-methylphenyl)benzoate
SMILESCOC(=O)c1c(O)c(C)cc(N)c1-c1ccccc1C
InChIInChI=1S/C16H17NO3/c1-9-6-4-5-7-11(9)13-12(17)8-10(2)15(18)14(13)16(19)20-3/h4-8,18H,17H2,1-3H3
InChIKeyXRGWZOKHILMXEJ-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.04
Rot. Bonds2

About methyl 5-amino-2-hydroxy-3-methyl-6-(2-methylphenyl)benzoate

methyl 5-amino-2-hydroxy-3-methyl-6-(2-methylphenyl)benzoate (PubChem CID 101465443) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 5-amino-2-hydroxy-3-methyl-6-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-hydroxy-3-methyl-6-(2-methylphenyl)benzoate
PubChem CID101465443
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 5-amino-2-hydroxy-3-methyl-6-(2-methylphenyl)benzoate
SMILESCOC(=O)c1c(O)c(C)cc(N)c1-c1ccccc1C
InChIInChI=1S/C16H17NO3/c1-9-6-4-5-7-11(9)13-12(17)8-10(2)15(18)14(13)16(19)20-3/h4-8,18H,17H2,1-3H3
InChIKeyXRGWZOKHILMXEJ-UHFFFAOYSA-N
XLogP3.04
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-hydroxy-3-methyl-6-(2-methylphenyl)benzoate?
The IUPAC name of methyl 5-amino-2-hydroxy-3-methyl-6-(2-methylphenyl)benzoate (CID 101465443) is methyl 5-amino-2-hydroxy-3-methyl-6-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 5-amino-2-hydroxy-3-methyl-6-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 5-amino-2-hydroxy-3-methyl-6-(2-methylphenyl)benzoate is COC(=O)c1c(O)c(C)cc(N)c1-c1ccccc1C.
What is the InChIKey of methyl 5-amino-2-hydroxy-3-methyl-6-(2-methylphenyl)benzoate?
The InChIKey is XRGWZOKHILMXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-9-6-4-5-7-11(9)13-12(17)8-10(2)15(18)14(13)16(19)20-3/h4-8,18H,17H2,1-3H3.
What are the key properties of methyl 5-amino-2-hydroxy-3-methyl-6-(2-methylphenyl)benzoate?
methyl 5-amino-2-hydroxy-3-methyl-6-(2-methylphenyl)benzoate has a molecular weight of 271.32 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-hydroxy-3-methyl-6-(2-methylphenyl)benzoate is sourced from PubChem (CID 101465443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).