3-methyl-1-(2-methylpropyl)-1,5-diazocan-2-one

C11H22N2O — CID 117014993

IUPAC3-methyl-1-(2-methylpropyl)-1,5-diazocan-2-one
SMILESCC(C)CN1CCCNCC(C)C1=O
InChIInChI=1S/C11H22N2O/c1-9(2)8-13-6-4-5-12-7-10(3)11(13)14/h9-10,12H,4-8H2,1-3H3
InChIKeyPLXUYVZVLCUIEE-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.10
Rot. Bonds2

About 3-methyl-1-(2-methylpropyl)-1,5-diazocan-2-one

3-methyl-1-(2-methylpropyl)-1,5-diazocan-2-one (PubChem CID 117014993) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-1,5-diazocan-2-one.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropyl)-1,5-diazocan-2-one
PubChem CID117014993
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name3-methyl-1-(2-methylpropyl)-1,5-diazocan-2-one
SMILESCC(C)CN1CCCNCC(C)C1=O
InChIInChI=1S/C11H22N2O/c1-9(2)8-13-6-4-5-12-7-10(3)11(13)14/h9-10,12H,4-8H2,1-3H3
InChIKeyPLXUYVZVLCUIEE-UHFFFAOYSA-N
XLogP1.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpropyl)-1,5-diazocan-2-one?
The IUPAC name of 3-methyl-1-(2-methylpropyl)-1,5-diazocan-2-one (CID 117014993) is 3-methyl-1-(2-methylpropyl)-1,5-diazocan-2-one.
What is the SMILES notation for 3-methyl-1-(2-methylpropyl)-1,5-diazocan-2-one?
The canonical SMILES for 3-methyl-1-(2-methylpropyl)-1,5-diazocan-2-one is CC(C)CN1CCCNCC(C)C1=O.
What is the InChIKey of 3-methyl-1-(2-methylpropyl)-1,5-diazocan-2-one?
The InChIKey is PLXUYVZVLCUIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-9(2)8-13-6-4-5-12-7-10(3)11(13)14/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methylpropyl)-1,5-diazocan-2-one?
3-methyl-1-(2-methylpropyl)-1,5-diazocan-2-one has a molecular weight of 198.31 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpropyl)-1,5-diazocan-2-one is sourced from PubChem (CID 117014993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).