3-(2-methylpropyl)-1-(oxan-3-ylmethyl)-1,4-diazepane

C15H30N2O — CID 64950927

IUPAC3-(2-methylpropyl)-1-(oxan-3-ylmethyl)-1,4-diazepane
SMILESCC(C)CC1CN(CC2CCCOC2)CCCN1
InChIInChI=1S/C15H30N2O/c1-13(2)9-15-11-17(7-4-6-16-15)10-14-5-3-8-18-12-14/h13-16H,3-12H2,1-2H3
InChIKeyJMWWTPVBOZMBPJ-UHFFFAOYSA-N
MW254.42 g/mol
LogP2.12
Rot. Bonds4

About 3-(2-methylpropyl)-1-(oxan-3-ylmethyl)-1,4-diazepane

3-(2-methylpropyl)-1-(oxan-3-ylmethyl)-1,4-diazepane (PubChem CID 64950927) has the molecular formula C15H30N2O and a molecular weight of 254.42 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-(oxan-3-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-(oxan-3-ylmethyl)-1,4-diazepane
PubChem CID64950927
Molecular FormulaC15H30N2O
Molecular Weight254.42 g/mol
Exact Mass254.24
IUPAC Name3-(2-methylpropyl)-1-(oxan-3-ylmethyl)-1,4-diazepane
SMILESCC(C)CC1CN(CC2CCCOC2)CCCN1
InChIInChI=1S/C15H30N2O/c1-13(2)9-15-11-17(7-4-6-16-15)10-14-5-3-8-18-12-14/h13-16H,3-12H2,1-2H3
InChIKeyJMWWTPVBOZMBPJ-UHFFFAOYSA-N
XLogP2.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-(oxan-3-ylmethyl)-1,4-diazepane?
The IUPAC name of 3-(2-methylpropyl)-1-(oxan-3-ylmethyl)-1,4-diazepane (CID 64950927) is 3-(2-methylpropyl)-1-(oxan-3-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 3-(2-methylpropyl)-1-(oxan-3-ylmethyl)-1,4-diazepane?
The canonical SMILES for 3-(2-methylpropyl)-1-(oxan-3-ylmethyl)-1,4-diazepane is CC(C)CC1CN(CC2CCCOC2)CCCN1.
What is the InChIKey of 3-(2-methylpropyl)-1-(oxan-3-ylmethyl)-1,4-diazepane?
The InChIKey is JMWWTPVBOZMBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O/c1-13(2)9-15-11-17(7-4-6-16-15)10-14-5-3-8-18-12-14/h13-16H,3-12H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-1-(oxan-3-ylmethyl)-1,4-diazepane?
3-(2-methylpropyl)-1-(oxan-3-ylmethyl)-1,4-diazepane has a molecular weight of 254.42 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-(oxan-3-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 64950927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).