2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1-phenylbutan-2-ol;molecular hydrogen

C18H29NO — CID 159476095

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1-phenylbutan-2-ol;molecular hydrogen
SMILESCC(C)C(O)(Cc1ccccc1)C1CN2CCC1CC2.[H][H]
InChIInChI=1S/C18H27NO.H2/c1-14(2)18(20,12-15-6-4-3-5-7-15)17-13-19-10-8-16(17)9-11-19;/h3-7,14,16-17,20H,8-13H2,1-2H3;1H
InChIKeyLWKBGGHPGQDLGD-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.20
Rot. Bonds4

About 2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1-phenylbutan-2-ol;molecular hydrogen

2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1-phenylbutan-2-ol;molecular hydrogen (PubChem CID 159476095) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1-phenylbutan-2-ol;molecular hydrogen.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1-phenylbutan-2-ol;molecular hydrogen
PubChem CID159476095
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1-phenylbutan-2-ol;molecular hydrogen
SMILESCC(C)C(O)(Cc1ccccc1)C1CN2CCC1CC2.[H][H]
InChIInChI=1S/C18H27NO.H2/c1-14(2)18(20,12-15-6-4-3-5-7-15)17-13-19-10-8-16(17)9-11-19;/h3-7,14,16-17,20H,8-13H2,1-2H3;1H
InChIKeyLWKBGGHPGQDLGD-UHFFFAOYSA-N
XLogP3.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.20
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-3-yl)-3-methyl-1-phenylbutan-2-ol;molecular hydrogen?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1-phenylbutan-2-ol;molecular hydrogen (CID 159476095) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1-phenylbutan-2-ol;molecular hydrogen.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1-phenylbutan-2-ol;molecular hydrogen?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1-phenylbutan-2-ol;molecular hydrogen is CC(C)C(O)(Cc1ccccc1)C1CN2CCC1CC2.[H][H].
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1-phenylbutan-2-ol;molecular hydrogen?
The InChIKey is LWKBGGHPGQDLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO.H2/c1-14(2)18(20,12-15-6-4-3-5-7-15)17-13-19-10-8-16(17)9-11-19;/h3-7,14,16-17,20H,8-13H2,1-2H3;1H.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1-phenylbutan-2-ol;molecular hydrogen?
2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1-phenylbutan-2-ol;molecular hydrogen has a molecular weight of 275.44 g/mol, XLogP of 3.20, 4 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-3-yl)-3-methyl-1-phenylbutan-2-ol;molecular hydrogen is sourced from PubChem (CID 159476095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).