2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)phenol;hydrochloride

C14H20ClNO — CID 3065002

IUPAC2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)phenol;hydrochloride
SMILESCl.Oc1ccccc1CC1CC2CCN1CC2
InChIInChI=1S/C14H19NO.ClH/c16-14-4-2-1-3-12(14)10-13-9-11-5-7-15(13)8-6-11;/h1-4,11,13,16H,5-10H2;1H
InChIKeyTXBNBJUALKHJCL-UHFFFAOYSA-N
MW253.77 g/mol
LogP2.84
Rot. Bonds2

About 2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)phenol;hydrochloride

2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)phenol;hydrochloride (PubChem CID 3065002) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)phenol;hydrochloride
PubChem CID3065002
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)phenol;hydrochloride
SMILESCl.Oc1ccccc1CC1CC2CCN1CC2
InChIInChI=1S/C14H19NO.ClH/c16-14-4-2-1-3-12(14)10-13-9-11-5-7-15(13)8-6-11;/h1-4,11,13,16H,5-10H2;1H
InChIKeyTXBNBJUALKHJCL-UHFFFAOYSA-N
XLogP2.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)phenol;hydrochloride?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)phenol;hydrochloride (CID 3065002) is 2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)phenol;hydrochloride.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)phenol;hydrochloride?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)phenol;hydrochloride is Cl.Oc1ccccc1CC1CC2CCN1CC2.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)phenol;hydrochloride?
The InChIKey is TXBNBJUALKHJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.ClH/c16-14-4-2-1-3-12(14)10-13-9-11-5-7-15(13)8-6-11;/h1-4,11,13,16H,5-10H2;1H.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)phenol;hydrochloride?
2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)phenol;hydrochloride has a molecular weight of 253.77 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)phenol;hydrochloride is sourced from PubChem (CID 3065002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).