3-(4-iodocyclohexyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane

C12H21IN2 — CID 175611219

IUPAC3-(4-iodocyclohexyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCN1C2CC1CN(C1CCC(I)CC1)C2
InChIInChI=1S/C12H21IN2/c1-14-11-6-12(14)8-15(7-11)10-4-2-9(13)3-5-10/h9-12H,2-8H2,1H3
InChIKeyXQGXCAMHWPTQQG-UHFFFAOYSA-N
MW320.22 g/mol
LogP2.12
Rot. Bonds1

About 3-(4-iodocyclohexyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane

3-(4-iodocyclohexyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 175611219) has the molecular formula C12H21IN2 and a molecular weight of 320.22 g/mol. Its IUPAC name is 3-(4-iodocyclohexyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-(4-iodocyclohexyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID175611219
Molecular FormulaC12H21IN2
Molecular Weight320.22 g/mol
Exact Mass320.07
IUPAC Name3-(4-iodocyclohexyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCN1C2CC1CN(C1CCC(I)CC1)C2
InChIInChI=1S/C12H21IN2/c1-14-11-6-12(14)8-15(7-11)10-4-2-9(13)3-5-10/h9-12H,2-8H2,1H3
InChIKeyXQGXCAMHWPTQQG-UHFFFAOYSA-N
XLogP2.12
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-iodocyclohexyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-(4-iodocyclohexyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane (CID 175611219) is 3-(4-iodocyclohexyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-(4-iodocyclohexyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-(4-iodocyclohexyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane is CN1C2CC1CN(C1CCC(I)CC1)C2.
What is the InChIKey of 3-(4-iodocyclohexyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is XQGXCAMHWPTQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IN2/c1-14-11-6-12(14)8-15(7-11)10-4-2-9(13)3-5-10/h9-12H,2-8H2,1H3.
What are the key properties of 3-(4-iodocyclohexyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane?
3-(4-iodocyclohexyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 320.22 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodocyclohexyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 175611219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).