1-methyl-N-(oxolan-3-yl)azepan-4-amine

C11H22N2O — CID 80712996

IUPAC1-methyl-N-(oxolan-3-yl)azepan-4-amine
SMILESCN1CCCC(NC2CCOC2)CC1
InChIInChI=1S/C11H22N2O/c1-13-6-2-3-10(4-7-13)12-11-5-8-14-9-11/h10-12H,2-9H2,1H3
InChIKeyXWISNMLKZHHXTO-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.85
Rot. Bonds2

About 1-methyl-N-(oxolan-3-yl)azepan-4-amine

1-methyl-N-(oxolan-3-yl)azepan-4-amine (PubChem CID 80712996) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-methyl-N-(oxolan-3-yl)azepan-4-amine.

Molecular Properties

Compound Name1-methyl-N-(oxolan-3-yl)azepan-4-amine
PubChem CID80712996
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name1-methyl-N-(oxolan-3-yl)azepan-4-amine
SMILESCN1CCCC(NC2CCOC2)CC1
InChIInChI=1S/C11H22N2O/c1-13-6-2-3-10(4-7-13)12-11-5-8-14-9-11/h10-12H,2-9H2,1H3
InChIKeyXWISNMLKZHHXTO-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

Analyze 1-methyl-N-(oxolan-3-yl)azepan-4-amine 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 1-methyl-N-(oxolan-3-yl)azepan-4-amine?
The IUPAC name of 1-methyl-N-(oxolan-3-yl)azepan-4-amine (CID 80712996) is 1-methyl-N-(oxolan-3-yl)azepan-4-amine.
What is the SMILES notation for 1-methyl-N-(oxolan-3-yl)azepan-4-amine?
The canonical SMILES for 1-methyl-N-(oxolan-3-yl)azepan-4-amine is CN1CCCC(NC2CCOC2)CC1.
What is the InChIKey of 1-methyl-N-(oxolan-3-yl)azepan-4-amine?
The InChIKey is XWISNMLKZHHXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-13-6-2-3-10(4-7-13)12-11-5-8-14-9-11/h10-12H,2-9H2,1H3.
What are the key properties of 1-methyl-N-(oxolan-3-yl)azepan-4-amine?
1-methyl-N-(oxolan-3-yl)azepan-4-amine 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 1-methyl-N-(oxolan-3-yl)azepan-4-amine is sourced from PubChem (CID 80712996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).