2-(1-aminoethyl)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenol

C14H20N2O2 — CID 79603996

IUPAC2-(1-aminoethyl)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenol
SMILESCC(N)c1ccc(N2CC3CCC(C2)O3)cc1O
InChIInChI=1S/C14H20N2O2/c1-9(15)13-5-2-10(6-14(13)17)16-7-11-3-4-12(8-16)18-11/h2,5-6,9,11-12,17H,3-4,7-8,15H2,1H3
InChIKeyDYLKKQGTFKZWFL-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.78
Rot. Bonds2

About 2-(1-aminoethyl)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenol

2-(1-aminoethyl)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenol (PubChem CID 79603996) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(1-aminoethyl)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenol.

Molecular Properties

Compound Name2-(1-aminoethyl)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenol
PubChem CID79603996
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-(1-aminoethyl)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenol
SMILESCC(N)c1ccc(N2CC3CCC(C2)O3)cc1O
InChIInChI=1S/C14H20N2O2/c1-9(15)13-5-2-10(6-14(13)17)16-7-11-3-4-12(8-16)18-11/h2,5-6,9,11-12,17H,3-4,7-8,15H2,1H3
InChIKeyDYLKKQGTFKZWFL-UHFFFAOYSA-N
XLogP1.78
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenol?
The IUPAC name of 2-(1-aminoethyl)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenol (CID 79603996) is 2-(1-aminoethyl)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenol.
What is the SMILES notation for 2-(1-aminoethyl)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenol?
The canonical SMILES for 2-(1-aminoethyl)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenol is CC(N)c1ccc(N2CC3CCC(C2)O3)cc1O.
What is the InChIKey of 2-(1-aminoethyl)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenol?
The InChIKey is DYLKKQGTFKZWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9(15)13-5-2-10(6-14(13)17)16-7-11-3-4-12(8-16)18-11/h2,5-6,9,11-12,17H,3-4,7-8,15H2,1H3.
What are the key properties of 2-(1-aminoethyl)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenol?
2-(1-aminoethyl)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenol has a molecular weight of 248.33 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenol is sourced from PubChem (CID 79603996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).