3-(oxolan-2-ylmethyl)azepane

C11H21NO — CID 104680646

IUPAC3-(oxolan-2-ylmethyl)azepane
SMILESC1CCC(CC2CCCO2)CNC1
InChIInChI=1S/C11H21NO/c1-2-6-12-9-10(4-1)8-11-5-3-7-13-11/h10-12H,1-9H2
InChIKeyBOTSKAMSBLKHKW-UHFFFAOYSA-N
MW183.29 g/mol
LogP1.95
Rot. Bonds2

About 3-(oxolan-2-ylmethyl)azepane

3-(oxolan-2-ylmethyl)azepane (PubChem CID 104680646) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethyl)azepane.

Molecular Properties

Compound Name3-(oxolan-2-ylmethyl)azepane
PubChem CID104680646
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name3-(oxolan-2-ylmethyl)azepane
SMILESC1CCC(CC2CCCO2)CNC1
InChIInChI=1S/C11H21NO/c1-2-6-12-9-10(4-1)8-11-5-3-7-13-11/h10-12H,1-9H2
InChIKeyBOTSKAMSBLKHKW-UHFFFAOYSA-N
XLogP1.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(oxolan-2-ylmethyl)azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethyl)azepane?
The IUPAC name of 3-(oxolan-2-ylmethyl)azepane (CID 104680646) is 3-(oxolan-2-ylmethyl)azepane.
What is the SMILES notation for 3-(oxolan-2-ylmethyl)azepane?
The canonical SMILES for 3-(oxolan-2-ylmethyl)azepane is C1CCC(CC2CCCO2)CNC1.
What is the InChIKey of 3-(oxolan-2-ylmethyl)azepane?
The InChIKey is BOTSKAMSBLKHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-2-6-12-9-10(4-1)8-11-5-3-7-13-11/h10-12H,1-9H2.
What are the key properties of 3-(oxolan-2-ylmethyl)azepane?
3-(oxolan-2-ylmethyl)azepane has a molecular weight of 183.29 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethyl)azepane is sourced from PubChem (CID 104680646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).