1-(4-ethoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride

C13H18ClNO — CID 12719884

IUPAC1-(4-ethoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCCOc1ccc(C23CNCC2C3)cc1.Cl
InChIInChI=1S/C13H17NO.ClH/c1-2-15-12-5-3-10(4-6-12)13-7-11(13)8-14-9-13;/h3-6,11,14H,2,7-9H2,1H3;1H
InChIKeyGVJHRDUAQBLNNK-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.37
Rot. Bonds3

About 1-(4-ethoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride

1-(4-ethoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 12719884) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
PubChem CID12719884
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name1-(4-ethoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCCOc1ccc(C23CNCC2C3)cc1.Cl
InChIInChI=1S/C13H17NO.ClH/c1-2-15-12-5-3-10(4-6-12)13-7-11(13)8-14-9-13;/h3-6,11,14H,2,7-9H2,1H3;1H
InChIKeyGVJHRDUAQBLNNK-UHFFFAOYSA-N
XLogP2.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
The IUPAC name of 1-(4-ethoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride (CID 12719884) is 1-(4-ethoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride is CCOc1ccc(C23CNCC2C3)cc1.Cl.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
The InChIKey is GVJHRDUAQBLNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO.ClH/c1-2-15-12-5-3-10(4-6-12)13-7-11(13)8-14-9-13;/h3-6,11,14H,2,7-9H2,1H3;1H.
What are the key properties of 1-(4-ethoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
1-(4-ethoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride has a molecular weight of 239.75 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride is sourced from PubChem (CID 12719884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).