methyl 2-amino-5-(3,4-dimethylphenoxy)benzoate

C16H17NO3 — CID 63423501

IUPACmethyl 2-amino-5-(3,4-dimethylphenoxy)benzoate
SMILESCOC(=O)c1cc(Oc2ccc(C)c(C)c2)ccc1N
InChIInChI=1S/C16H17NO3/c1-10-4-5-12(8-11(10)2)20-13-6-7-15(17)14(9-13)16(18)19-3/h4-9H,17H2,1-3H3
InChIKeyMXEMDAYGKIPRCX-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.46
Rot. Bonds3

About methyl 2-amino-5-(3,4-dimethylphenoxy)benzoate

methyl 2-amino-5-(3,4-dimethylphenoxy)benzoate (PubChem CID 63423501) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 2-amino-5-(3,4-dimethylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(3,4-dimethylphenoxy)benzoate
PubChem CID63423501
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 2-amino-5-(3,4-dimethylphenoxy)benzoate
SMILESCOC(=O)c1cc(Oc2ccc(C)c(C)c2)ccc1N
InChIInChI=1S/C16H17NO3/c1-10-4-5-12(8-11(10)2)20-13-6-7-15(17)14(9-13)16(18)19-3/h4-9H,17H2,1-3H3
InChIKeyMXEMDAYGKIPRCX-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 2-amino-5-(2,3,6-trimethylphenoxy)benzoate
CID 63423643
methyl 2-amino-5-(3-methoxyphenoxy)benzoate
CID 61313873
methyl 2-amino-5-methoxybenzoate
CID 13052275
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
2-amino-5-(4-bromo-3-methylphenoxy)benzoic acid
CID 83134573
4-(4-amino-3-methylphenoxy)benzamide
CID 43381706
ethyl 2-amino-5-(4-methylphenoxy)benzoate
CID 63423730
2-amino-5-(4-chloro-3-methylphenoxy)benzoic acid
CID 60986913
methyl 2-amino-5-(3-fluoro-4-methylanilino)benzoate
CID 61306389
methyl 2-amino-5-(1-propan-2-ylpyrazol-4-yl)oxybenzoate
CID 116802590

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(3,4-dimethylphenoxy)benzoate?
The IUPAC name of methyl 2-amino-5-(3,4-dimethylphenoxy)benzoate (CID 63423501) is methyl 2-amino-5-(3,4-dimethylphenoxy)benzoate.
What is the SMILES notation for methyl 2-amino-5-(3,4-dimethylphenoxy)benzoate?
The canonical SMILES for methyl 2-amino-5-(3,4-dimethylphenoxy)benzoate is COC(=O)c1cc(Oc2ccc(C)c(C)c2)ccc1N.
What is the InChIKey of methyl 2-amino-5-(3,4-dimethylphenoxy)benzoate?
The InChIKey is MXEMDAYGKIPRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10-4-5-12(8-11(10)2)20-13-6-7-15(17)14(9-13)16(18)19-3/h4-9H,17H2,1-3H3.
What are the key properties of methyl 2-amino-5-(3,4-dimethylphenoxy)benzoate?
methyl 2-amino-5-(3,4-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 2-amino-5-(3,4-dimethylphenoxy)benzoate is sourced from PubChem (CID 63423501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).