1-[(2-methylpropan-2-yl)oxy]-1,4-diazepane

C9H20N2O — CID 68593726

IUPAC1-[(2-methylpropan-2-yl)oxy]-1,4-diazepane
SMILESCC(C)(C)ON1CCCNCC1
InChIInChI=1S/C9H20N2O/c1-9(2,3)12-11-7-4-5-10-6-8-11/h10H,4-8H2,1-3H3
InChIKeySKROBZWHLCOCEY-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.01
Rot. Bonds1

About 1-[(2-methylpropan-2-yl)oxy]-1,4-diazepane

1-[(2-methylpropan-2-yl)oxy]-1,4-diazepane (PubChem CID 68593726) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]-1,4-diazepane
PubChem CID68593726
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name1-[(2-methylpropan-2-yl)oxy]-1,4-diazepane
SMILESCC(C)(C)ON1CCCNCC1
InChIInChI=1S/C9H20N2O/c1-9(2,3)12-11-7-4-5-10-6-8-11/h10H,4-8H2,1-3H3
InChIKeySKROBZWHLCOCEY-UHFFFAOYSA-N
XLogP1.01
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-1,4-diazepane?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-1,4-diazepane (CID 68593726) is 1-[(2-methylpropan-2-yl)oxy]-1,4-diazepane.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]-1,4-diazepane?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]-1,4-diazepane is CC(C)(C)ON1CCCNCC1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]-1,4-diazepane?
The InChIKey is SKROBZWHLCOCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-9(2,3)12-11-7-4-5-10-6-8-11/h10H,4-8H2,1-3H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]-1,4-diazepane?
1-[(2-methylpropan-2-yl)oxy]-1,4-diazepane has a molecular weight of 172.27 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]-1,4-diazepane is sourced from PubChem (CID 68593726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).