1-(3,5-dimethylphenyl)-3-methyl-1,4-diazocane

C15H24N2 — CID 117016333

IUPAC1-(3,5-dimethylphenyl)-3-methyl-1,4-diazocane
SMILESCc1cc(C)cc(N2CCCCNC(C)C2)c1
InChIInChI=1S/C15H24N2/c1-12-8-13(2)10-15(9-12)17-7-5-4-6-16-14(3)11-17/h8-10,14,16H,4-7,11H2,1-3H3
InChIKeyYSJIZWXRHGGPTE-UHFFFAOYSA-N
MW232.37 g/mol
LogP2.88
Rot. Bonds1

About 1-(3,5-dimethylphenyl)-3-methyl-1,4-diazocane

1-(3,5-dimethylphenyl)-3-methyl-1,4-diazocane (PubChem CID 117016333) has the molecular formula C15H24N2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-methyl-1,4-diazocane.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-methyl-1,4-diazocane
PubChem CID117016333
Molecular FormulaC15H24N2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Name1-(3,5-dimethylphenyl)-3-methyl-1,4-diazocane
SMILESCc1cc(C)cc(N2CCCCNC(C)C2)c1
InChIInChI=1S/C15H24N2/c1-12-8-13(2)10-15(9-12)17-7-5-4-6-16-14(3)11-17/h8-10,14,16H,4-7,11H2,1-3H3
InChIKeyYSJIZWXRHGGPTE-UHFFFAOYSA-N
XLogP2.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-methyl-1,4-diazocane?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-methyl-1,4-diazocane (CID 117016333) is 1-(3,5-dimethylphenyl)-3-methyl-1,4-diazocane.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-methyl-1,4-diazocane?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-methyl-1,4-diazocane is Cc1cc(C)cc(N2CCCCNC(C)C2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-methyl-1,4-diazocane?
The InChIKey is YSJIZWXRHGGPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2/c1-12-8-13(2)10-15(9-12)17-7-5-4-6-16-14(3)11-17/h8-10,14,16H,4-7,11H2,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-methyl-1,4-diazocane?
1-(3,5-dimethylphenyl)-3-methyl-1,4-diazocane has a molecular weight of 232.37 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-methyl-1,4-diazocane is sourced from PubChem (CID 117016333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).