3-[1-(3-methylidenecyclohexyl)ethenyl]-3,7-diazabicyclo[3.3.1]nonane

C16H26N2 — CID 89149694

IUPAC3-[1-(3-methylidenecyclohexyl)ethenyl]-3,7-diazabicyclo[3.3.1]nonane
SMILESC=C1CCCC(C(=C)N2CC3CNCC(C3)C2)C1
InChIInChI=1S/C16H26N2/c1-12-4-3-5-16(6-12)13(2)18-10-14-7-15(11-18)9-17-8-14/h14-17H,1-11H2
InChIKeyPIZJFJOWPNGJHC-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.79
Rot. Bonds2

About 3-[1-(3-methylidenecyclohexyl)ethenyl]-3,7-diazabicyclo[3.3.1]nonane

3-[1-(3-methylidenecyclohexyl)ethenyl]-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 89149694) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 3-[1-(3-methylidenecyclohexyl)ethenyl]-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-[1-(3-methylidenecyclohexyl)ethenyl]-3,7-diazabicyclo[3.3.1]nonane
PubChem CID89149694
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name3-[1-(3-methylidenecyclohexyl)ethenyl]-3,7-diazabicyclo[3.3.1]nonane
SMILESC=C1CCCC(C(=C)N2CC3CNCC(C3)C2)C1
InChIInChI=1S/C16H26N2/c1-12-4-3-5-16(6-12)13(2)18-10-14-7-15(11-18)9-17-8-14/h14-17H,1-11H2
InChIKeyPIZJFJOWPNGJHC-UHFFFAOYSA-N
XLogP2.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methylidenecyclohexyl)ethenyl]-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-[1-(3-methylidenecyclohexyl)ethenyl]-3,7-diazabicyclo[3.3.1]nonane (CID 89149694) is 3-[1-(3-methylidenecyclohexyl)ethenyl]-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-[1-(3-methylidenecyclohexyl)ethenyl]-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-[1-(3-methylidenecyclohexyl)ethenyl]-3,7-diazabicyclo[3.3.1]nonane is C=C1CCCC(C(=C)N2CC3CNCC(C3)C2)C1.
What is the InChIKey of 3-[1-(3-methylidenecyclohexyl)ethenyl]-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is PIZJFJOWPNGJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-12-4-3-5-16(6-12)13(2)18-10-14-7-15(11-18)9-17-8-14/h14-17H,1-11H2.
What are the key properties of 3-[1-(3-methylidenecyclohexyl)ethenyl]-3,7-diazabicyclo[3.3.1]nonane?
3-[1-(3-methylidenecyclohexyl)ethenyl]-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 246.40 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylidenecyclohexyl)ethenyl]-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 89149694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).