ethyl 3-amino-2-(3-methylphenoxy)benzoate

C16H17NO3 — CID 115935608

IUPACethyl 3-amino-2-(3-methylphenoxy)benzoate
SMILESCCOC(=O)c1cccc(N)c1Oc1cccc(C)c1
InChIInChI=1S/C16H17NO3/c1-3-19-16(18)13-8-5-9-14(17)15(13)20-12-7-4-6-11(2)10-12/h4-10H,3,17H2,1-2H3
InChIKeyXTHFXOZBMAMLIJ-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.55
Rot. Bonds4

About ethyl 3-amino-2-(3-methylphenoxy)benzoate

ethyl 3-amino-2-(3-methylphenoxy)benzoate (PubChem CID 115935608) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 3-amino-2-(3-methylphenoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(3-methylphenoxy)benzoate
PubChem CID115935608
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nameethyl 3-amino-2-(3-methylphenoxy)benzoate
SMILESCCOC(=O)c1cccc(N)c1Oc1cccc(C)c1
InChIInChI=1S/C16H17NO3/c1-3-19-16(18)13-8-5-9-14(17)15(13)20-12-7-4-6-11(2)10-12/h4-10H,3,17H2,1-2H3
InChIKeyXTHFXOZBMAMLIJ-UHFFFAOYSA-N
XLogP3.55
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.55
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

3-amino-2-(3-methylphenoxy)benzoic acid
CID 112579601
ethyl 3-amino-2-(4-fluorophenoxy)benzoate
CID 115935610
methyl 3-amino-2-(3,5-dimethylphenoxy)benzoate
CID 115935607
methyl 3-amino-2-(3-ethylphenoxy)benzoate
CID 115935681
ethyl 5-amino-2-(3-methylphenoxy)benzoate
CID 61305399
ethyl 3-amino-2-(2-ethylphenoxy)benzoate
CID 115935732
ethyl 3-amino-2-(2-bromophenoxy)benzoate
CID 115935679
ethyl 3-amino-2-(2,4-difluorophenoxy)benzoate
CID 115935561
ethyl 3-amino-2-(3-methylbutoxy)benzoate
CID 112579665
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 3-amino-2-hydroxybenzoate;hydrochloride
CID 117046540
3-amino-2-(4-ethylphenoxy)benzamide
CID 112579580

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(3-methylphenoxy)benzoate?
The IUPAC name of ethyl 3-amino-2-(3-methylphenoxy)benzoate (CID 115935608) is ethyl 3-amino-2-(3-methylphenoxy)benzoate.
What is the SMILES notation for ethyl 3-amino-2-(3-methylphenoxy)benzoate?
The canonical SMILES for ethyl 3-amino-2-(3-methylphenoxy)benzoate is CCOC(=O)c1cccc(N)c1Oc1cccc(C)c1.
What is the InChIKey of ethyl 3-amino-2-(3-methylphenoxy)benzoate?
The InChIKey is XTHFXOZBMAMLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-19-16(18)13-8-5-9-14(17)15(13)20-12-7-4-6-11(2)10-12/h4-10H,3,17H2,1-2H3.
What are the key properties of ethyl 3-amino-2-(3-methylphenoxy)benzoate?
ethyl 3-amino-2-(3-methylphenoxy)benzoate has a molecular weight of 271.32 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(3-methylphenoxy)benzoate is sourced from PubChem (CID 115935608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).