3-methyl-1-(oxolan-2-ylmethyl)-1,4-diazepane

C11H22N2O — CID 64858824

IUPAC3-methyl-1-(oxolan-2-ylmethyl)-1,4-diazepane
SMILESCC1CN(CC2CCCO2)CCCN1
InChIInChI=1S/C11H22N2O/c1-10-8-13(6-3-5-12-10)9-11-4-2-7-14-11/h10-12H,2-9H2,1H3
InChIKeyNQOPMALODVOUAT-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.85
Rot. Bonds2

About 3-methyl-1-(oxolan-2-ylmethyl)-1,4-diazepane

3-methyl-1-(oxolan-2-ylmethyl)-1,4-diazepane (PubChem CID 64858824) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-methyl-1-(oxolan-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-methyl-1-(oxolan-2-ylmethyl)-1,4-diazepane
PubChem CID64858824
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name3-methyl-1-(oxolan-2-ylmethyl)-1,4-diazepane
SMILESCC1CN(CC2CCCO2)CCCN1
InChIInChI=1S/C11H22N2O/c1-10-8-13(6-3-5-12-10)9-11-4-2-7-14-11/h10-12H,2-9H2,1H3
InChIKeyNQOPMALODVOUAT-UHFFFAOYSA-N
XLogP0.85
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxolan-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 3-methyl-1-(oxolan-2-ylmethyl)-1,4-diazepane (CID 64858824) is 3-methyl-1-(oxolan-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 3-methyl-1-(oxolan-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 3-methyl-1-(oxolan-2-ylmethyl)-1,4-diazepane is CC1CN(CC2CCCO2)CCCN1.
What is the InChIKey of 3-methyl-1-(oxolan-2-ylmethyl)-1,4-diazepane?
The InChIKey is NQOPMALODVOUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-10-8-13(6-3-5-12-10)9-11-4-2-7-14-11/h10-12H,2-9H2,1H3.
What are the key properties of 3-methyl-1-(oxolan-2-ylmethyl)-1,4-diazepane?
3-methyl-1-(oxolan-2-ylmethyl)-1,4-diazepane has a molecular weight of 198.31 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(oxolan-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 64858824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).