2-[2-(diethylazaniumyl)ethoxy]naphthalene-1-carboxylate

C17H21NO3 — CID 42303258

IUPAC2-[2-(diethylazaniumyl)ethoxy]naphthalene-1-carboxylate
SMILESCC[NH+](CC)CCOc1ccc2ccccc2c1C(=O)[O-]
InChIInChI=1S/C17H21NO3/c1-3-18(4-2)11-12-21-15-10-9-13-7-5-6-8-14(13)16(15)17(19)20/h5-10H,3-4,11-12H2,1-2H3,(H,19,20)
InChIKeyYLYWSADFQCUTMA-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.51
Rot. Bonds7

About 2-[2-(diethylazaniumyl)ethoxy]naphthalene-1-carboxylate

2-[2-(diethylazaniumyl)ethoxy]naphthalene-1-carboxylate (PubChem CID 42303258) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[2-(diethylazaniumyl)ethoxy]naphthalene-1-carboxylate.

Molecular Properties

Compound Name2-[2-(diethylazaniumyl)ethoxy]naphthalene-1-carboxylate
PubChem CID42303258
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[2-(diethylazaniumyl)ethoxy]naphthalene-1-carboxylate
SMILESCC[NH+](CC)CCOc1ccc2ccccc2c1C(=O)[O-]
InChIInChI=1S/C17H21NO3/c1-3-18(4-2)11-12-21-15-10-9-13-7-5-6-8-14(13)16(15)17(19)20/h5-10H,3-4,11-12H2,1-2H3,(H,19,20)
InChIKeyYLYWSADFQCUTMA-UHFFFAOYSA-N
XLogP0.51
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-propoxynaphthalen-1-yl)butan-1-one
CID 82263091
2-[2-(2-methylphenoxy)ethoxy]naphthalene-1-carboxylic acid
CID 22685904
methyl 2-decoxynaphthalene-1-carboxylate
CID 118870325
2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone
CID 126570485
bis(iron(3+));tris(naphthalene-1,2-dicarboxylate)
CID 67068173
(Z)-3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate
CID 42307663
(3-aminophenyl)-(2-propoxynaphthalen-1-yl)methanone
CID 82263104
2-(2-butoxynaphthalen-1-yl)acetate
CID 7037013
cyclohexyl-(2-propoxynaphthalen-1-yl)methanone
CID 82550350
1-[2-(2-hydroxyethoxy)naphthalen-1-yl]ethanone;1-(2-hydroxynaphthalen-1-yl)ethanone
CID 157383372
2-(3-amino-3-oxopropoxy)naphthalene-1-carboxylic acid
CID 43505650
3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid
CID 170886868

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylazaniumyl)ethoxy]naphthalene-1-carboxylate?
The IUPAC name of 2-[2-(diethylazaniumyl)ethoxy]naphthalene-1-carboxylate (CID 42303258) is 2-[2-(diethylazaniumyl)ethoxy]naphthalene-1-carboxylate.
What is the SMILES notation for 2-[2-(diethylazaniumyl)ethoxy]naphthalene-1-carboxylate?
The canonical SMILES for 2-[2-(diethylazaniumyl)ethoxy]naphthalene-1-carboxylate is CC[NH+](CC)CCOc1ccc2ccccc2c1C(=O)[O-].
What is the InChIKey of 2-[2-(diethylazaniumyl)ethoxy]naphthalene-1-carboxylate?
The InChIKey is YLYWSADFQCUTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-18(4-2)11-12-21-15-10-9-13-7-5-6-8-14(13)16(15)17(19)20/h5-10H,3-4,11-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(diethylazaniumyl)ethoxy]naphthalene-1-carboxylate?
2-[2-(diethylazaniumyl)ethoxy]naphthalene-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 0.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylazaniumyl)ethoxy]naphthalene-1-carboxylate is sourced from PubChem (CID 42303258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).