4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-2-yn-1-ol

C14H23NO — CID 3706041

IUPAC4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-2-yn-1-ol
SMILESCC1(C)CC2CC(C)(CN2CC#CCO)C1
InChIInChI=1S/C14H23NO/c1-13(2)8-12-9-14(3,10-13)11-15(12)6-4-5-7-16/h12,16H,6-11H2,1-3H3
InChIKeyQBGALNXQANLJMS-UHFFFAOYSA-N
MW221.34 g/mol
LogP1.88
Rot. Bonds1

About 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-2-yn-1-ol

4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-2-yn-1-ol (PubChem CID 3706041) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-2-yn-1-ol.

Molecular Properties

Compound Name4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-2-yn-1-ol
PubChem CID3706041
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-2-yn-1-ol
SMILESCC1(C)CC2CC(C)(CN2CC#CCO)C1
InChIInChI=1S/C14H23NO/c1-13(2)8-12-9-14(3,10-13)11-15(12)6-4-5-7-16/h12,16H,6-11H2,1-3H3
InChIKeyQBGALNXQANLJMS-UHFFFAOYSA-N
XLogP1.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-2-yn-1-ol?
The IUPAC name of 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-2-yn-1-ol (CID 3706041) is 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-2-yn-1-ol.
What is the SMILES notation for 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-2-yn-1-ol?
The canonical SMILES for 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-2-yn-1-ol is CC1(C)CC2CC(C)(CN2CC#CCO)C1.
What is the InChIKey of 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-2-yn-1-ol?
The InChIKey is QBGALNXQANLJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-13(2)8-12-9-14(3,10-13)11-15(12)6-4-5-7-16/h12,16H,6-11H2,1-3H3.
What are the key properties of 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-2-yn-1-ol?
4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-2-yn-1-ol has a molecular weight of 221.34 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-2-yn-1-ol is sourced from PubChem (CID 3706041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).