2-(7-azabicyclo[4.2.0]octa-1(6),2,4-trien-2-ylamino)ethanol

C9H12N2O — CID 174471458

IUPAC2-(7-azabicyclo[4.2.0]octa-1(6),2,4-trien-2-ylamino)ethanol
SMILESOCCNc1cccc2c1CN2
InChIInChI=1S/C9H12N2O/c12-5-4-10-8-2-1-3-9-7(8)6-11-9/h1-3,10-12H,4-6H2
InChIKeyHPMFKPSUOGSCCI-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.02
Rot. Bonds3

About 2-(7-azabicyclo[4.2.0]octa-1(6),2,4-trien-2-ylamino)ethanol

2-(7-azabicyclo[4.2.0]octa-1(6),2,4-trien-2-ylamino)ethanol (PubChem CID 174471458) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 2-(7-azabicyclo[4.2.0]octa-1(6),2,4-trien-2-ylamino)ethanol.

Molecular Properties

Compound Name2-(7-azabicyclo[4.2.0]octa-1(6),2,4-trien-2-ylamino)ethanol
PubChem CID174471458
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name2-(7-azabicyclo[4.2.0]octa-1(6),2,4-trien-2-ylamino)ethanol
SMILESOCCNc1cccc2c1CN2
InChIInChI=1S/C9H12N2O/c12-5-4-10-8-2-1-3-9-7(8)6-11-9/h1-3,10-12H,4-6H2
InChIKeyHPMFKPSUOGSCCI-UHFFFAOYSA-N
XLogP1.02
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-azabicyclo[4.2.0]octa-1(6),2,4-trien-2-ylamino)ethanol?
The IUPAC name of 2-(7-azabicyclo[4.2.0]octa-1(6),2,4-trien-2-ylamino)ethanol (CID 174471458) is 2-(7-azabicyclo[4.2.0]octa-1(6),2,4-trien-2-ylamino)ethanol.
What is the SMILES notation for 2-(7-azabicyclo[4.2.0]octa-1(6),2,4-trien-2-ylamino)ethanol?
The canonical SMILES for 2-(7-azabicyclo[4.2.0]octa-1(6),2,4-trien-2-ylamino)ethanol is OCCNc1cccc2c1CN2.
What is the InChIKey of 2-(7-azabicyclo[4.2.0]octa-1(6),2,4-trien-2-ylamino)ethanol?
The InChIKey is HPMFKPSUOGSCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c12-5-4-10-8-2-1-3-9-7(8)6-11-9/h1-3,10-12H,4-6H2.
What are the key properties of 2-(7-azabicyclo[4.2.0]octa-1(6),2,4-trien-2-ylamino)ethanol?
2-(7-azabicyclo[4.2.0]octa-1(6),2,4-trien-2-ylamino)ethanol has a molecular weight of 164.21 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-azabicyclo[4.2.0]octa-1(6),2,4-trien-2-ylamino)ethanol is sourced from PubChem (CID 174471458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).