methyl 2-amino-5-(2,3,6-trimethylphenoxy)benzoate

C17H19NO3 — CID 63423643

IUPACmethyl 2-amino-5-(2,3,6-trimethylphenoxy)benzoate
SMILESCOC(=O)c1cc(Oc2c(C)ccc(C)c2C)ccc1N
InChIInChI=1S/C17H19NO3/c1-10-5-6-11(2)16(12(10)3)21-13-7-8-15(18)14(9-13)17(19)20-4/h5-9H,18H2,1-4H3
InChIKeyLJYKXUIRLOSQNW-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.77
Rot. Bonds3

About methyl 2-amino-5-(2,3,6-trimethylphenoxy)benzoate

methyl 2-amino-5-(2,3,6-trimethylphenoxy)benzoate (PubChem CID 63423643) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl 2-amino-5-(2,3,6-trimethylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(2,3,6-trimethylphenoxy)benzoate
PubChem CID63423643
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namemethyl 2-amino-5-(2,3,6-trimethylphenoxy)benzoate
SMILESCOC(=O)c1cc(Oc2c(C)ccc(C)c2C)ccc1N
InChIInChI=1S/C17H19NO3/c1-10-5-6-11(2)16(12(10)3)21-13-7-8-15(18)14(9-13)17(19)20-4/h5-9H,18H2,1-4H3
InChIKeyLJYKXUIRLOSQNW-UHFFFAOYSA-N
XLogP3.77
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.77
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 2-amino-5-(3,4-dimethylphenoxy)benzoate
CID 63423501
methyl 2-amino-5-methoxybenzoate
CID 13052275
methyl 2-amino-5-(3-methoxyphenoxy)benzoate
CID 61313873
methyl 2-amino-5-[(6-methyl-3-pyridinyl)oxy]benzoate
CID 62058841
methyl 2-amino-5-(2-methoxyphenoxy)benzoate
CID 61306841
methyl 2-amino-5-propan-2-yloxybenzoate
CID 13052308
methyl 2-amino-5-(3-fluoro-4-methylanilino)benzoate
CID 61306389
2-amino-4-(2,3,6-trimethylphenoxy)benzenesulfonamide
CID 79467348
2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide
CID 81278245
methyl 2-amino-5-(3-chloro-2-fluorophenoxy)benzoate
CID 116689734
methyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate
CID 66276994
methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate
CID 63422225

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(2,3,6-trimethylphenoxy)benzoate?
The IUPAC name of methyl 2-amino-5-(2,3,6-trimethylphenoxy)benzoate (CID 63423643) is methyl 2-amino-5-(2,3,6-trimethylphenoxy)benzoate.
What is the SMILES notation for methyl 2-amino-5-(2,3,6-trimethylphenoxy)benzoate?
The canonical SMILES for methyl 2-amino-5-(2,3,6-trimethylphenoxy)benzoate is COC(=O)c1cc(Oc2c(C)ccc(C)c2C)ccc1N.
What is the InChIKey of methyl 2-amino-5-(2,3,6-trimethylphenoxy)benzoate?
The InChIKey is LJYKXUIRLOSQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-10-5-6-11(2)16(12(10)3)21-13-7-8-15(18)14(9-13)17(19)20-4/h5-9H,18H2,1-4H3.
What are the key properties of methyl 2-amino-5-(2,3,6-trimethylphenoxy)benzoate?
methyl 2-amino-5-(2,3,6-trimethylphenoxy)benzoate has a molecular weight of 285.34 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(2,3,6-trimethylphenoxy)benzoate is sourced from PubChem (CID 63423643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).