methyl 3-amino-2-(3,5-dimethylphenoxy)benzoate

C16H17NO3 — CID 115935607

IUPACmethyl 3-amino-2-(3,5-dimethylphenoxy)benzoate
SMILESCOC(=O)c1cccc(N)c1Oc1cc(C)cc(C)c1
InChIInChI=1S/C16H17NO3/c1-10-7-11(2)9-12(8-10)20-15-13(16(18)19-3)5-4-6-14(15)17/h4-9H,17H2,1-3H3
InChIKeyCVMUAZRBRHJHIR-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.46
Rot. Bonds3

About methyl 3-amino-2-(3,5-dimethylphenoxy)benzoate

methyl 3-amino-2-(3,5-dimethylphenoxy)benzoate (PubChem CID 115935607) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 3-amino-2-(3,5-dimethylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(3,5-dimethylphenoxy)benzoate
PubChem CID115935607
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 3-amino-2-(3,5-dimethylphenoxy)benzoate
SMILESCOC(=O)c1cccc(N)c1Oc1cc(C)cc(C)c1
InChIInChI=1S/C16H17NO3/c1-10-7-11(2)9-12(8-10)20-15-13(16(18)19-3)5-4-6-14(15)17/h4-9H,17H2,1-3H3
InChIKeyCVMUAZRBRHJHIR-UHFFFAOYSA-N
XLogP3.46
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.46
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-2-(3-ethylphenoxy)benzoate
CID 115935681
ethyl 3-amino-2-(3-methylphenoxy)benzoate
CID 115935608
3-amino-2-(3-methylphenoxy)benzoic acid
CID 112579601
3-chloro-2-(3,5-dimethylphenoxy)aniline
CID 26189205
methyl 3-amino-2-(3-methylbutan-2-yloxy)benzoate
CID 112579913
methyl 3-amino-2-(1-propylpyrazol-4-yl)oxybenzoate
CID 116802581
ethyl 3-amino-2-(4-fluorophenoxy)benzoate
CID 115935610
methyl 3-amino-2-(2-phenoxyethoxy)benzoate
CID 115935668
methyl 3-amino-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]benzoate
CID 103175372
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
3-chloro-2-(3,5-dimethylphenoxy)benzoic acid
CID 114067369

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(3,5-dimethylphenoxy)benzoate?
The IUPAC name of methyl 3-amino-2-(3,5-dimethylphenoxy)benzoate (CID 115935607) is methyl 3-amino-2-(3,5-dimethylphenoxy)benzoate.
What is the SMILES notation for methyl 3-amino-2-(3,5-dimethylphenoxy)benzoate?
The canonical SMILES for methyl 3-amino-2-(3,5-dimethylphenoxy)benzoate is COC(=O)c1cccc(N)c1Oc1cc(C)cc(C)c1.
What is the InChIKey of methyl 3-amino-2-(3,5-dimethylphenoxy)benzoate?
The InChIKey is CVMUAZRBRHJHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10-7-11(2)9-12(8-10)20-15-13(16(18)19-3)5-4-6-14(15)17/h4-9H,17H2,1-3H3.
What are the key properties of methyl 3-amino-2-(3,5-dimethylphenoxy)benzoate?
methyl 3-amino-2-(3,5-dimethylphenoxy)benzoate has a molecular weight of 271.32 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(3,5-dimethylphenoxy)benzoate is sourced from PubChem (CID 115935607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).