3-butan-2-yl-1-(oxolan-3-yl)-1,4-diazepane

C13H26N2O — CID 64858241

IUPAC3-butan-2-yl-1-(oxolan-3-yl)-1,4-diazepane
SMILESCCC(C)C1CN(C2CCOC2)CCCN1
InChIInChI=1S/C13H26N2O/c1-3-11(2)13-9-15(7-4-6-14-13)12-5-8-16-10-12/h11-14H,3-10H2,1-2H3
InChIKeyXHYFLWGNGFWTBG-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.49
Rot. Bonds3

About 3-butan-2-yl-1-(oxolan-3-yl)-1,4-diazepane

3-butan-2-yl-1-(oxolan-3-yl)-1,4-diazepane (PubChem CID 64858241) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-butan-2-yl-1-(oxolan-3-yl)-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(oxolan-3-yl)-1,4-diazepane
PubChem CID64858241
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name3-butan-2-yl-1-(oxolan-3-yl)-1,4-diazepane
SMILESCCC(C)C1CN(C2CCOC2)CCCN1
InChIInChI=1S/C13H26N2O/c1-3-11(2)13-9-15(7-4-6-14-13)12-5-8-16-10-12/h11-14H,3-10H2,1-2H3
InChIKeyXHYFLWGNGFWTBG-UHFFFAOYSA-N
XLogP1.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(oxolan-3-yl)-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(oxolan-3-yl)-1,4-diazepane (CID 64858241) is 3-butan-2-yl-1-(oxolan-3-yl)-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(oxolan-3-yl)-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(oxolan-3-yl)-1,4-diazepane is CCC(C)C1CN(C2CCOC2)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-(oxolan-3-yl)-1,4-diazepane?
The InChIKey is XHYFLWGNGFWTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-3-11(2)13-9-15(7-4-6-14-13)12-5-8-16-10-12/h11-14H,3-10H2,1-2H3.
What are the key properties of 3-butan-2-yl-1-(oxolan-3-yl)-1,4-diazepane?
3-butan-2-yl-1-(oxolan-3-yl)-1,4-diazepane has a molecular weight of 226.36 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(oxolan-3-yl)-1,4-diazepane is sourced from PubChem (CID 64858241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).