2-butoxyethyl 3-aminonaphthalene-2-carboxylate

C17H21NO3 — CID 61302466

IUPAC2-butoxyethyl 3-aminonaphthalene-2-carboxylate
SMILESCCCCOCCOC(=O)c1cc2ccccc2cc1N
InChIInChI=1S/C17H21NO3/c1-2-3-8-20-9-10-21-17(19)15-11-13-6-4-5-7-14(13)12-16(15)18/h4-7,11-12H,2-3,8-10,18H2,1H3
InChIKeyJTSFEZGSRRJMCD-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.40
Rot. Bonds7

About 2-butoxyethyl 3-aminonaphthalene-2-carboxylate

2-butoxyethyl 3-aminonaphthalene-2-carboxylate (PubChem CID 61302466) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-butoxyethyl 3-aminonaphthalene-2-carboxylate.

Molecular Properties

Compound Name2-butoxyethyl 3-aminonaphthalene-2-carboxylate
PubChem CID61302466
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-butoxyethyl 3-aminonaphthalene-2-carboxylate
SMILESCCCCOCCOC(=O)c1cc2ccccc2cc1N
InChIInChI=1S/C17H21NO3/c1-2-3-8-20-9-10-21-17(19)15-11-13-6-4-5-7-14(13)12-16(15)18/h4-7,11-12H,2-3,8-10,18H2,1H3
InChIKeyJTSFEZGSRRJMCD-UHFFFAOYSA-N
XLogP3.40
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-butoxyethyl phenanthrene-4-carboxylate
CID 86199783
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methoxybenzoate
CID 139804906
1-O-(2-butoxyethyl) 2-O-trimethylsilyl benzene-1,2-dicarboxylate
CID 91735685
dipropyl tetracene-2,3-dicarboxylate
CID 132917219
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838
2-nonoxyethyl 2-methylbenzoate
CID 140608638
bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate
CID 125479234
2-(2-ethoxyethoxy)ethyl 2-aminobenzoate
CID 82096864
2-hexoxyethyl 2-propylbenzoate
CID 140608686
2-butoxyethyl 4-amino-3-methylbenzoate
CID 61301692

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 3-aminonaphthalene-2-carboxylate?
The IUPAC name of 2-butoxyethyl 3-aminonaphthalene-2-carboxylate (CID 61302466) is 2-butoxyethyl 3-aminonaphthalene-2-carboxylate.
What is the SMILES notation for 2-butoxyethyl 3-aminonaphthalene-2-carboxylate?
The canonical SMILES for 2-butoxyethyl 3-aminonaphthalene-2-carboxylate is CCCCOCCOC(=O)c1cc2ccccc2cc1N.
What is the InChIKey of 2-butoxyethyl 3-aminonaphthalene-2-carboxylate?
The InChIKey is JTSFEZGSRRJMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-3-8-20-9-10-21-17(19)15-11-13-6-4-5-7-14(13)12-16(15)18/h4-7,11-12H,2-3,8-10,18H2,1H3.
What are the key properties of 2-butoxyethyl 3-aminonaphthalene-2-carboxylate?
2-butoxyethyl 3-aminonaphthalene-2-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 3-aminonaphthalene-2-carboxylate is sourced from PubChem (CID 61302466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).