methyl 7-(3-aminophenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C18H19NO3 — CID 58055190

IUPACmethyl 7-(3-aminophenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1CCc2ccc(Oc3cccc(N)c3)cc2C1
InChIInChI=1S/C18H19NO3/c1-21-18(20)13-6-5-12-7-8-17(10-14(12)9-13)22-16-4-2-3-15(19)11-16/h2-4,7-8,10-11,13H,5-6,9,19H2,1H3
InChIKeyZOKVMEIMPSDLIM-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.34
Rot. Bonds3

About methyl 7-(3-aminophenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate

methyl 7-(3-aminophenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 58055190) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl 7-(3-aminophenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3-aminophenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID58055190
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Namemethyl 7-(3-aminophenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1CCc2ccc(Oc3cccc(N)c3)cc2C1
InChIInChI=1S/C18H19NO3/c1-21-18(20)13-6-5-12-7-8-17(10-14(12)9-13)22-16-4-2-3-15(19)11-16/h2-4,7-8,10-11,13H,5-6,9,19H2,1H3
InChIKeyZOKVMEIMPSDLIM-UHFFFAOYSA-N
XLogP3.34
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(3-aminophenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of methyl 7-(3-aminophenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 58055190) is methyl 7-(3-aminophenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 7-(3-aminophenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 7-(3-aminophenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate is COC(=O)C1CCc2ccc(Oc3cccc(N)c3)cc2C1.
What is the InChIKey of methyl 7-(3-aminophenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is ZOKVMEIMPSDLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-21-18(20)13-6-5-12-7-8-17(10-14(12)9-13)22-16-4-2-3-15(19)11-16/h2-4,7-8,10-11,13H,5-6,9,19H2,1H3.
What are the key properties of methyl 7-(3-aminophenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
methyl 7-(3-aminophenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3-aminophenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 58055190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).