(4-tert-butylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanol

C17H26N2O — CID 79969198

IUPAC(4-tert-butylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanol
SMILESCC(C)(C)c1ccc(C(O)C2CN3CCN2CC3)cc1
InChIInChI=1S/C17H26N2O/c1-17(2,3)14-6-4-13(5-7-14)16(20)15-12-18-8-10-19(15)11-9-18/h4-7,15-16,20H,8-12H2,1-3H3
InChIKeyCLXSZQCKAXJDNH-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.02
Rot. Bonds2

About (4-tert-butylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanol

(4-tert-butylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanol (PubChem CID 79969198) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanol.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanol
PubChem CID79969198
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name(4-tert-butylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanol
SMILESCC(C)(C)c1ccc(C(O)C2CN3CCN2CC3)cc1
InChIInChI=1S/C17H26N2O/c1-17(2,3)14-6-4-13(5-7-14)16(20)15-12-18-8-10-19(15)11-9-18/h4-7,15-16,20H,8-12H2,1-3H3
InChIKeyCLXSZQCKAXJDNH-UHFFFAOYSA-N
XLogP2.02
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanol?
The IUPAC name of (4-tert-butylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanol (CID 79969198) is (4-tert-butylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanol.
What is the SMILES notation for (4-tert-butylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanol?
The canonical SMILES for (4-tert-butylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanol is CC(C)(C)c1ccc(C(O)C2CN3CCN2CC3)cc1.
What is the InChIKey of (4-tert-butylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanol?
The InChIKey is CLXSZQCKAXJDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-17(2,3)14-6-4-13(5-7-14)16(20)15-12-18-8-10-19(15)11-9-18/h4-7,15-16,20H,8-12H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanol?
(4-tert-butylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanol has a molecular weight of 274.41 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanol is sourced from PubChem (CID 79969198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).