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

C16H17NO4 — CID 61305621

IUPACmethyl 3-amino-4-(2-phenoxyethoxy)benzoate
SMILESCOC(=O)c1ccc(OCCOc2ccccc2)c(N)c1
InChIInChI=1S/C16H17NO4/c1-19-16(18)12-7-8-15(14(17)11-12)21-10-9-20-13-5-3-2-4-6-13/h2-8,11H,9-10,17H2,1H3
InChIKeyYWTPKTKEBCZIDA-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.51
Rot. Bonds6

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

methyl 3-amino-4-(2-phenoxyethoxy)benzoate (PubChem CID 61305621) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 3-amino-4-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(2-phenoxyethoxy)benzoate
PubChem CID61305621
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namemethyl 3-amino-4-(2-phenoxyethoxy)benzoate
SMILESCOC(=O)c1ccc(OCCOc2ccccc2)c(N)c1
InChIInChI=1S/C16H17NO4/c1-19-16(18)12-7-8-15(14(17)11-12)21-10-9-20-13-5-3-2-4-6-13/h2-8,11H,9-10,17H2,1H3
InChIKeyYWTPKTKEBCZIDA-UHFFFAOYSA-N
XLogP2.51
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
methyl 3-amino-4-propoxybenzoate
CID 43380309
methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate
CID 61484298
methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate
CID 113326564
methyl 3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzoate
CID 82899166
methyl 4-amino-3-(phenoxymethyl)benzoate
CID 13399995
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
4-amino-3-(2-phenoxyethoxy)benzamide
CID 63356795
methyl 3-amino-2-(2-phenoxyethoxy)benzoate
CID 115935668
(4-methoxycarbonylphenyl)methyl 2-(2-phenoxyethoxy)benzoate
CID 2379646
3-amino-N-methyl-4-[2-(3-methylphenoxy)ethoxy]benzamide
CID 82070425
methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate
CID 65256099

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(2-phenoxyethoxy)benzoate?
The IUPAC name of methyl 3-amino-4-(2-phenoxyethoxy)benzoate (CID 61305621) is methyl 3-amino-4-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for methyl 3-amino-4-(2-phenoxyethoxy)benzoate?
The canonical SMILES for methyl 3-amino-4-(2-phenoxyethoxy)benzoate is COC(=O)c1ccc(OCCOc2ccccc2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(2-phenoxyethoxy)benzoate?
The InChIKey is YWTPKTKEBCZIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-19-16(18)12-7-8-15(14(17)11-12)21-10-9-20-13-5-3-2-4-6-13/h2-8,11H,9-10,17H2,1H3.
What are the key properties of methyl 3-amino-4-(2-phenoxyethoxy)benzoate?
methyl 3-amino-4-(2-phenoxyethoxy)benzoate has a molecular weight of 287.32 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 61305621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).