3,3-dimethyl-1-[1-(oxolan-2-yl)ethyl]-1,4-diazepane

C13H26N2O — CID 64945119

IUPAC3,3-dimethyl-1-[1-(oxolan-2-yl)ethyl]-1,4-diazepane
SMILESCC(C1CCCO1)N1CCCNC(C)(C)C1
InChIInChI=1S/C13H26N2O/c1-11(12-6-4-9-16-12)15-8-5-7-14-13(2,3)10-15/h11-12,14H,4-10H2,1-3H3
InChIKeyIWFVIOHVUQOWFZ-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.63
Rot. Bonds2

About 3,3-dimethyl-1-[1-(oxolan-2-yl)ethyl]-1,4-diazepane

3,3-dimethyl-1-[1-(oxolan-2-yl)ethyl]-1,4-diazepane (PubChem CID 64945119) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 3,3-dimethyl-1-[1-(oxolan-2-yl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3,3-dimethyl-1-[1-(oxolan-2-yl)ethyl]-1,4-diazepane
PubChem CID64945119
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name3,3-dimethyl-1-[1-(oxolan-2-yl)ethyl]-1,4-diazepane
SMILESCC(C1CCCO1)N1CCCNC(C)(C)C1
InChIInChI=1S/C13H26N2O/c1-11(12-6-4-9-16-12)15-8-5-7-14-13(2,3)10-15/h11-12,14H,4-10H2,1-3H3
InChIKeyIWFVIOHVUQOWFZ-UHFFFAOYSA-N
XLogP1.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-cyclohexylethyl)-3,3-dimethyl-1,4-diazepane
CID 64950758
1-[1-(oxolan-2-yl)ethyl]piperazine
CID 60862286
1-[1-(oxolan-2-yl)ethyl]-3-propan-2-yl-1,4-diazepane
CID 64942765
3,3-dimethyl-1-(3-methylbutan-2-yl)-1,4-diazepane
CID 64944708
3,3-dimethyl-1-propan-2-yl-1,4-diazocane
CID 117016451
3-ethyl-1-[1-(oxolan-2-yl)ethyl]piperazine
CID 64924459
3,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]-1,4-diazepane
CID 64943274
3,3-dimethyl-1-(oxolan-2-ylmethyl)piperazine
CID 64834436
1-(1-methoxy-3-methylbutan-2-yl)-3,3-dimethyl-1,4-diazepane
CID 65053715
6-ethyl-3-methyl-1-[1-(oxolan-2-yl)ethyl]-1,5-diazocane
CID 54973353
3,3-dimethyl-1-octan-2-yl-1,4-diazepane
CID 64943236
3-cyclopropyl-3-methyl-1-propan-2-yl-1,4-diazepane
CID 64871487

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[1-(oxolan-2-yl)ethyl]-1,4-diazepane?
The IUPAC name of 3,3-dimethyl-1-[1-(oxolan-2-yl)ethyl]-1,4-diazepane (CID 64945119) is 3,3-dimethyl-1-[1-(oxolan-2-yl)ethyl]-1,4-diazepane.
What is the SMILES notation for 3,3-dimethyl-1-[1-(oxolan-2-yl)ethyl]-1,4-diazepane?
The canonical SMILES for 3,3-dimethyl-1-[1-(oxolan-2-yl)ethyl]-1,4-diazepane is CC(C1CCCO1)N1CCCNC(C)(C)C1.
What is the InChIKey of 3,3-dimethyl-1-[1-(oxolan-2-yl)ethyl]-1,4-diazepane?
The InChIKey is IWFVIOHVUQOWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-11(12-6-4-9-16-12)15-8-5-7-14-13(2,3)10-15/h11-12,14H,4-10H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[1-(oxolan-2-yl)ethyl]-1,4-diazepane?
3,3-dimethyl-1-[1-(oxolan-2-yl)ethyl]-1,4-diazepane has a molecular weight of 226.36 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[1-(oxolan-2-yl)ethyl]-1,4-diazepane is sourced from PubChem (CID 64945119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).