2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C13H17NO3 — CID 23355312

IUPAC2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESNCC1CCc2c(cccc2OCC(=O)O)C1
InChIInChI=1S/C13H17NO3/c14-7-9-4-5-11-10(6-9)2-1-3-12(11)17-8-13(15)16/h1-3,9H,4-8,14H2,(H,15,16)
InChIKeyJIJPNVAWBILZCH-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.21
Rot. Bonds4

About 2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 23355312) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID23355312
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESNCC1CCc2c(cccc2OCC(=O)O)C1
InChIInChI=1S/C13H17NO3/c14-7-9-4-5-11-10(6-9)2-1-3-12(11)17-8-13(15)16/h1-3,9H,4-8,14H2,(H,15,16)
InChIKeyJIJPNVAWBILZCH-UHFFFAOYSA-N
XLogP1.21
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 23355312) is 2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is NCC1CCc2c(cccc2OCC(=O)O)C1.
What is the InChIKey of 2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is JIJPNVAWBILZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c14-7-9-4-5-11-10(6-9)2-1-3-12(11)17-8-13(15)16/h1-3,9H,4-8,14H2,(H,15,16).
What are the key properties of 2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 235.28 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 23355312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).