methyl 3-amino-2-(3-ethylphenoxy)benzoate

C16H17NO3 — CID 115935681

IUPACmethyl 3-amino-2-(3-ethylphenoxy)benzoate
SMILESCCc1cccc(Oc2c(N)cccc2C(=O)OC)c1
InChIInChI=1S/C16H17NO3/c1-3-11-6-4-7-12(10-11)20-15-13(16(18)19-2)8-5-9-14(15)17/h4-10H,3,17H2,1-2H3
InChIKeyDJQQLLKXABKCHF-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.41
Rot. Bonds4

About methyl 3-amino-2-(3-ethylphenoxy)benzoate

methyl 3-amino-2-(3-ethylphenoxy)benzoate (PubChem CID 115935681) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 3-amino-2-(3-ethylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(3-ethylphenoxy)benzoate
PubChem CID115935681
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 3-amino-2-(3-ethylphenoxy)benzoate
SMILESCCc1cccc(Oc2c(N)cccc2C(=O)OC)c1
InChIInChI=1S/C16H17NO3/c1-3-11-6-4-7-12(10-11)20-15-13(16(18)19-2)8-5-9-14(15)17/h4-10H,3,17H2,1-2H3
InChIKeyDJQQLLKXABKCHF-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
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-(3,5-dimethylphenoxy)benzoate
CID 115935607
ethyl 3-amino-2-(3-methylphenoxy)benzoate
CID 115935608
3-amino-2-(4-ethylphenoxy)benzamide
CID 112579580
methyl 3-amino-2-(2-phenoxyethoxy)benzoate
CID 115935668
methyl 3-amino-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]benzoate
CID 103175372
methyl 3-amino-2-(1-propylpyrazol-4-yl)oxybenzoate
CID 116802581
methyl 2-amino-3-[3-(methoxymethyl)phenoxy]benzoate
CID 115547292
ethyl 3-amino-2-(4-fluorophenoxy)benzoate
CID 115935610
methyl 3-amino-2-(2-ethoxyethoxy)benzoate
CID 112579638
2-(3-ethylphenoxy)benzoyl bromide
CID 139662785
3-amino-2-(3-methylphenoxy)benzoic acid
CID 112579601
methyl 5-amino-2-[3-(methoxymethyl)phenoxy]benzoate
CID 63986850

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(3-ethylphenoxy)benzoate?
The IUPAC name of methyl 3-amino-2-(3-ethylphenoxy)benzoate (CID 115935681) is methyl 3-amino-2-(3-ethylphenoxy)benzoate.
What is the SMILES notation for methyl 3-amino-2-(3-ethylphenoxy)benzoate?
The canonical SMILES for methyl 3-amino-2-(3-ethylphenoxy)benzoate is CCc1cccc(Oc2c(N)cccc2C(=O)OC)c1.
What is the InChIKey of methyl 3-amino-2-(3-ethylphenoxy)benzoate?
The InChIKey is DJQQLLKXABKCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-11-6-4-7-12(10-11)20-15-13(16(18)19-2)8-5-9-14(15)17/h4-10H,3,17H2,1-2H3.
What are the key properties of methyl 3-amino-2-(3-ethylphenoxy)benzoate?
methyl 3-amino-2-(3-ethylphenoxy)benzoate has a molecular weight of 271.32 g/mol, XLogP of 3.41, 4 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-ethylphenoxy)benzoate is sourced from PubChem (CID 115935681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).