methyl 4-amino-3-methoxy-2,5-dimethylbenzoate

C11H15NO3 — CID 84780550

IUPACmethyl 4-amino-3-methoxy-2,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(N)c(OC)c1C
InChIInChI=1S/C11H15NO3/c1-6-5-8(11(13)15-4)7(2)10(14-3)9(6)12/h5H,12H2,1-4H3
InChIKeyKLUQYTZOGFVEGC-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.68
Rot. Bonds2

About methyl 4-amino-3-methoxy-2,5-dimethylbenzoate

methyl 4-amino-3-methoxy-2,5-dimethylbenzoate (PubChem CID 84780550) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl 4-amino-3-methoxy-2,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-methoxy-2,5-dimethylbenzoate
PubChem CID84780550
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Namemethyl 4-amino-3-methoxy-2,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(N)c(OC)c1C
InChIInChI=1S/C11H15NO3/c1-6-5-8(11(13)15-4)7(2)10(14-3)9(6)12/h5H,12H2,1-4H3
InChIKeyKLUQYTZOGFVEGC-UHFFFAOYSA-N
XLogP1.68
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.68
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 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate
CID 84734505
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate
CID 57495652
trimethyl 2-methoxy-4-methylbenzene-1,3,5-tricarboxylate
CID 173058524
methyl 2-amino-5-iodo-3-methylbenzoate
CID 121230653
methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate
CID 11850314
dimethyl 2-amino-5-methoxybenzene-1,3-dicarboxylate
CID 91737513
methyl 5-amino-3-hydroxy-2-methylbenzoate
CID 131366361
methyl 3-amino-4-hydroxy-2-methylbenzoate
CID 84768345
methyl 2-amino-3-chloro-4-hydroxy-5-methylbenzoate
CID 174640737
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
methyl 2-amino-5-ethynyl-4-methylbenzoate
CID 58532876

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-methoxy-2,5-dimethylbenzoate?
The IUPAC name of methyl 4-amino-3-methoxy-2,5-dimethylbenzoate (CID 84780550) is methyl 4-amino-3-methoxy-2,5-dimethylbenzoate.
What is the SMILES notation for methyl 4-amino-3-methoxy-2,5-dimethylbenzoate?
The canonical SMILES for methyl 4-amino-3-methoxy-2,5-dimethylbenzoate is COC(=O)c1cc(C)c(N)c(OC)c1C.
What is the InChIKey of methyl 4-amino-3-methoxy-2,5-dimethylbenzoate?
The InChIKey is KLUQYTZOGFVEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-6-5-8(11(13)15-4)7(2)10(14-3)9(6)12/h5H,12H2,1-4H3.
What are the key properties of methyl 4-amino-3-methoxy-2,5-dimethylbenzoate?
methyl 4-amino-3-methoxy-2,5-dimethylbenzoate has a molecular weight of 209.24 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-methoxy-2,5-dimethylbenzoate is sourced from PubChem (CID 84780550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).