2-[1-(2-aminoethyl)naphthalen-2-yl]oxybutanoic acid

C16H19NO3 — CID 64663403

IUPAC2-[1-(2-aminoethyl)naphthalen-2-yl]oxybutanoic acid
SMILESCCC(Oc1ccc2ccccc2c1CCN)C(=O)O
InChIInChI=1S/C16H19NO3/c1-2-14(16(18)19)20-15-8-7-11-5-3-4-6-12(11)13(15)9-10-17/h3-8,14H,2,9-10,17H2,1H3,(H,18,19)
InChIKeySPYIYAAKQLTIID-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.58
Rot. Bonds6

About 2-[1-(2-aminoethyl)naphthalen-2-yl]oxybutanoic acid

2-[1-(2-aminoethyl)naphthalen-2-yl]oxybutanoic acid (PubChem CID 64663403) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[1-(2-aminoethyl)naphthalen-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name2-[1-(2-aminoethyl)naphthalen-2-yl]oxybutanoic acid
PubChem CID64663403
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[1-(2-aminoethyl)naphthalen-2-yl]oxybutanoic acid
SMILESCCC(Oc1ccc2ccccc2c1CCN)C(=O)O
InChIInChI=1S/C16H19NO3/c1-2-14(16(18)19)20-15-8-7-11-5-3-4-6-12(11)13(15)9-10-17/h3-8,14H,2,9-10,17H2,1H3,(H,18,19)
InChIKeySPYIYAAKQLTIID-UHFFFAOYSA-N
XLogP2.58
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-aminoethyl)naphthalen-2-yl]oxybutanoic acid?
The IUPAC name of 2-[1-(2-aminoethyl)naphthalen-2-yl]oxybutanoic acid (CID 64663403) is 2-[1-(2-aminoethyl)naphthalen-2-yl]oxybutanoic acid.
What is the SMILES notation for 2-[1-(2-aminoethyl)naphthalen-2-yl]oxybutanoic acid?
The canonical SMILES for 2-[1-(2-aminoethyl)naphthalen-2-yl]oxybutanoic acid is CCC(Oc1ccc2ccccc2c1CCN)C(=O)O.
What is the InChIKey of 2-[1-(2-aminoethyl)naphthalen-2-yl]oxybutanoic acid?
The InChIKey is SPYIYAAKQLTIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-14(16(18)19)20-15-8-7-11-5-3-4-6-12(11)13(15)9-10-17/h3-8,14H,2,9-10,17H2,1H3,(H,18,19).
What are the key properties of 2-[1-(2-aminoethyl)naphthalen-2-yl]oxybutanoic acid?
2-[1-(2-aminoethyl)naphthalen-2-yl]oxybutanoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-aminoethyl)naphthalen-2-yl]oxybutanoic acid is sourced from PubChem (CID 64663403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).