3-(azocan-2-ylmethyl)-3-azabicyclo[3.3.1]nonane

C16H30N2 — CID 114240424

IUPAC3-(azocan-2-ylmethyl)-3-azabicyclo[3.3.1]nonane
SMILESC1CCCC(CN2CC3CCCC(C3)C2)NCC1
InChIInChI=1S/C16H30N2/c1-2-4-9-17-16(8-3-1)13-18-11-14-6-5-7-15(10-14)12-18/h14-17H,1-13H2
InChIKeyRTAYMYAQPHFNFL-UHFFFAOYSA-N
MW250.43 g/mol
LogP3.03
Rot. Bonds2

About 3-(azocan-2-ylmethyl)-3-azabicyclo[3.3.1]nonane

3-(azocan-2-ylmethyl)-3-azabicyclo[3.3.1]nonane (PubChem CID 114240424) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 3-(azocan-2-ylmethyl)-3-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(azocan-2-ylmethyl)-3-azabicyclo[3.3.1]nonane
PubChem CID114240424
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name3-(azocan-2-ylmethyl)-3-azabicyclo[3.3.1]nonane
SMILESC1CCCC(CN2CC3CCCC(C3)C2)NCC1
InChIInChI=1S/C16H30N2/c1-2-4-9-17-16(8-3-1)13-18-11-14-6-5-7-15(10-14)12-18/h14-17H,1-13H2
InChIKeyRTAYMYAQPHFNFL-UHFFFAOYSA-N
XLogP3.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(azocan-2-ylmethyl)-3-azabicyclo[3.3.1]nonane?
The IUPAC name of 3-(azocan-2-ylmethyl)-3-azabicyclo[3.3.1]nonane (CID 114240424) is 3-(azocan-2-ylmethyl)-3-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(azocan-2-ylmethyl)-3-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(azocan-2-ylmethyl)-3-azabicyclo[3.3.1]nonane is C1CCCC(CN2CC3CCCC(C3)C2)NCC1.
What is the InChIKey of 3-(azocan-2-ylmethyl)-3-azabicyclo[3.3.1]nonane?
The InChIKey is RTAYMYAQPHFNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-2-4-9-17-16(8-3-1)13-18-11-14-6-5-7-15(10-14)12-18/h14-17H,1-13H2.
What are the key properties of 3-(azocan-2-ylmethyl)-3-azabicyclo[3.3.1]nonane?
3-(azocan-2-ylmethyl)-3-azabicyclo[3.3.1]nonane has a molecular weight of 250.43 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocan-2-ylmethyl)-3-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 114240424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).