3-(2,2-dicyclohexylethyl)-9-methyl-9-azabicyclo[3.3.1]nonane

C23H41N — CID 86096115

IUPAC3-(2,2-dicyclohexylethyl)-9-methyl-9-azabicyclo[3.3.1]nonane
SMILESCN1C2CCCC1CC(CC(C1CCCCC1)C1CCCCC1)C2
InChIInChI=1S/C23H41N/c1-24-21-13-8-14-22(24)16-18(15-21)17-23(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h18-23H,2-17H2,1H3
InChIKeyMXGCIKQRUSLGMP-UHFFFAOYSA-N
MW331.59 g/mol
LogP6.42
Rot. Bonds4

About 3-(2,2-dicyclohexylethyl)-9-methyl-9-azabicyclo[3.3.1]nonane

3-(2,2-dicyclohexylethyl)-9-methyl-9-azabicyclo[3.3.1]nonane (PubChem CID 86096115) has the molecular formula C23H41N and a molecular weight of 331.59 g/mol. Its IUPAC name is 3-(2,2-dicyclohexylethyl)-9-methyl-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(2,2-dicyclohexylethyl)-9-methyl-9-azabicyclo[3.3.1]nonane
PubChem CID86096115
Molecular FormulaC23H41N
Molecular Weight331.59 g/mol
Exact Mass331.32
IUPAC Name3-(2,2-dicyclohexylethyl)-9-methyl-9-azabicyclo[3.3.1]nonane
SMILESCN1C2CCCC1CC(CC(C1CCCCC1)C1CCCCC1)C2
InChIInChI=1S/C23H41N/c1-24-21-13-8-14-22(24)16-18(15-21)17-23(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h18-23H,2-17H2,1H3
InChIKeyMXGCIKQRUSLGMP-UHFFFAOYSA-N
XLogP6.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.59
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dicyclohexylethyl)-9-methyl-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 3-(2,2-dicyclohexylethyl)-9-methyl-9-azabicyclo[3.3.1]nonane (CID 86096115) is 3-(2,2-dicyclohexylethyl)-9-methyl-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(2,2-dicyclohexylethyl)-9-methyl-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(2,2-dicyclohexylethyl)-9-methyl-9-azabicyclo[3.3.1]nonane is CN1C2CCCC1CC(CC(C1CCCCC1)C1CCCCC1)C2.
What is the InChIKey of 3-(2,2-dicyclohexylethyl)-9-methyl-9-azabicyclo[3.3.1]nonane?
The InChIKey is MXGCIKQRUSLGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N/c1-24-21-13-8-14-22(24)16-18(15-21)17-23(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h18-23H,2-17H2,1H3.
What are the key properties of 3-(2,2-dicyclohexylethyl)-9-methyl-9-azabicyclo[3.3.1]nonane?
3-(2,2-dicyclohexylethyl)-9-methyl-9-azabicyclo[3.3.1]nonane has a molecular weight of 331.59 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dicyclohexylethyl)-9-methyl-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 86096115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).