3-(3-prop-1-ynylphenoxy)-9-azabicyclo[3.3.1]nonane

C17H21NO — CID 66839959

IUPAC3-(3-prop-1-ynylphenoxy)-9-azabicyclo[3.3.1]nonane
SMILESCC#Cc1cccc(OC2CC3CCCC(C2)N3)c1
InChIInChI=1S/C17H21NO/c1-2-5-13-6-3-9-16(10-13)19-17-11-14-7-4-8-15(12-17)18-14/h3,6,9-10,14-15,17-18H,4,7-8,11-12H2,1H3
InChIKeyCPJGKUKMMJXLDR-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.11
Rot. Bonds2

About 3-(3-prop-1-ynylphenoxy)-9-azabicyclo[3.3.1]nonane

3-(3-prop-1-ynylphenoxy)-9-azabicyclo[3.3.1]nonane (PubChem CID 66839959) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-(3-prop-1-ynylphenoxy)-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(3-prop-1-ynylphenoxy)-9-azabicyclo[3.3.1]nonane
PubChem CID66839959
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name3-(3-prop-1-ynylphenoxy)-9-azabicyclo[3.3.1]nonane
SMILESCC#Cc1cccc(OC2CC3CCCC(C2)N3)c1
InChIInChI=1S/C17H21NO/c1-2-5-13-6-3-9-16(10-13)19-17-11-14-7-4-8-15(12-17)18-14/h3,6,9-10,14-15,17-18H,4,7-8,11-12H2,1H3
InChIKeyCPJGKUKMMJXLDR-UHFFFAOYSA-N
XLogP3.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.11
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 3-(3-prop-1-ynylphenoxy)-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 3-(3-prop-1-ynylphenoxy)-9-azabicyclo[3.3.1]nonane (CID 66839959) is 3-(3-prop-1-ynylphenoxy)-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(3-prop-1-ynylphenoxy)-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(3-prop-1-ynylphenoxy)-9-azabicyclo[3.3.1]nonane is CC#Cc1cccc(OC2CC3CCCC(C2)N3)c1.
What is the InChIKey of 3-(3-prop-1-ynylphenoxy)-9-azabicyclo[3.3.1]nonane?
The InChIKey is CPJGKUKMMJXLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-2-5-13-6-3-9-16(10-13)19-17-11-14-7-4-8-15(12-17)18-14/h3,6,9-10,14-15,17-18H,4,7-8,11-12H2,1H3.
What are the key properties of 3-(3-prop-1-ynylphenoxy)-9-azabicyclo[3.3.1]nonane?
3-(3-prop-1-ynylphenoxy)-9-azabicyclo[3.3.1]nonane has a molecular weight of 255.36 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-prop-1-ynylphenoxy)-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 66839959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).