methyl 3-amino-4-(2-ethylphenoxy)benzoate

C16H17NO3 — CID 61306892

IUPACmethyl 3-amino-4-(2-ethylphenoxy)benzoate
SMILESCCc1ccccc1Oc1ccc(C(=O)OC)cc1N
InChIInChI=1S/C16H17NO3/c1-3-11-6-4-5-7-14(11)20-15-9-8-12(10-13(15)17)16(18)19-2/h4-10H,3,17H2,1-2H3
InChIKeyQAOZDJOTYWGAHM-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.41
Rot. Bonds4

About methyl 3-amino-4-(2-ethylphenoxy)benzoate

methyl 3-amino-4-(2-ethylphenoxy)benzoate (PubChem CID 61306892) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 3-amino-4-(2-ethylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(2-ethylphenoxy)benzoate
PubChem CID61306892
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 3-amino-4-(2-ethylphenoxy)benzoate
SMILESCCc1ccccc1Oc1ccc(C(=O)OC)cc1N
InChIInChI=1S/C16H17NO3/c1-3-11-6-4-5-7-14(11)20-15-9-8-12(10-13(15)17)16(18)19-2/h4-10H,3,17H2,1-2H3
InChIKeyQAOZDJOTYWGAHM-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-4-(2,5-difluorophenoxy)benzoate
CID 63269620
methyl 3-amino-4-propoxybenzoate
CID 43380309
methyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate
CID 61307558
methyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate
CID 62674146
methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621
3-amino-4-[2-(2-hydroxyethyl)phenoxy]benzoic acid
CID 107713832
methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate
CID 82775514
methyl 3-amino-4-(cyclobutylmethoxy)benzoate
CID 65459005
methyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate
CID 82716912
methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate
CID 61029764
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
methyl 3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzoate
CID 82899166

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(2-ethylphenoxy)benzoate?
The IUPAC name of methyl 3-amino-4-(2-ethylphenoxy)benzoate (CID 61306892) is methyl 3-amino-4-(2-ethylphenoxy)benzoate.
What is the SMILES notation for methyl 3-amino-4-(2-ethylphenoxy)benzoate?
The canonical SMILES for methyl 3-amino-4-(2-ethylphenoxy)benzoate is CCc1ccccc1Oc1ccc(C(=O)OC)cc1N.
What is the InChIKey of methyl 3-amino-4-(2-ethylphenoxy)benzoate?
The InChIKey is QAOZDJOTYWGAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-11-6-4-5-7-14(11)20-15-9-8-12(10-13(15)17)16(18)19-2/h4-10H,3,17H2,1-2H3.
What are the key properties of methyl 3-amino-4-(2-ethylphenoxy)benzoate?
methyl 3-amino-4-(2-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-4-(2-ethylphenoxy)benzoate is sourced from PubChem (CID 61306892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).