3,3,7-trimethyl-1-(2-propoxyethyl)-1,4-diazepane

C13H28N2O — CID 106458876

IUPAC3,3,7-trimethyl-1-(2-propoxyethyl)-1,4-diazepane
SMILESCCCOCCN1CC(C)(C)NCCC1C
InChIInChI=1S/C13H28N2O/c1-5-9-16-10-8-15-11-13(3,4)14-7-6-12(15)2/h12,14H,5-11H2,1-4H3
InChIKeySEZCXMFWVVXYCI-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.88
Rot. Bonds5

About 3,3,7-trimethyl-1-(2-propoxyethyl)-1,4-diazepane

3,3,7-trimethyl-1-(2-propoxyethyl)-1,4-diazepane (PubChem CID 106458876) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 3,3,7-trimethyl-1-(2-propoxyethyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3,7-trimethyl-1-(2-propoxyethyl)-1,4-diazepane
PubChem CID106458876
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name3,3,7-trimethyl-1-(2-propoxyethyl)-1,4-diazepane
SMILESCCCOCCN1CC(C)(C)NCCC1C
InChIInChI=1S/C13H28N2O/c1-5-9-16-10-8-15-11-13(3,4)14-7-6-12(15)2/h12,14H,5-11H2,1-4H3
InChIKeySEZCXMFWVVXYCI-UHFFFAOYSA-N
XLogP1.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-methoxyethoxy)ethyl]-3,3,7-trimethyl-1,4-diazepane
CID 64871190
3-ethyl-3,7-dimethyl-1-(2-propoxyethyl)-1,4-diazepane
CID 106458890
1-(2-methoxyethyl)-3,3,7-trimethyl-1,4-diazepane
CID 64869408
1-(2-butoxyethyl)-2,5,5-trimethylpiperazine
CID 64840639
3-cyclopropyl-1-(2-ethoxyethyl)-3,7-dimethyl-1,4-diazepane
CID 64871599
1-(3-ethylsulfonylpropyl)-3,3,7-trimethyl-1,4-diazepane
CID 65096269
3,3,7-trimethyl-1-(2-methylbutyl)-1,4-diazepane
CID 64870989
2,5,5-trimethyl-1-[2-(3-methylbutoxy)ethyl]piperazine
CID 64839085
2,5,5-trimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine
CID 64840444
1-(3-ethoxypropyl)-2,5,5-trimethylpiperazine
CID 64931860
3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane
CID 64870396
1-(2-butoxyethyl)-5,5-dimethyl-2-propylpiperazine
CID 64840075

Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-1-(2-propoxyethyl)-1,4-diazepane?
The IUPAC name of 3,3,7-trimethyl-1-(2-propoxyethyl)-1,4-diazepane (CID 106458876) is 3,3,7-trimethyl-1-(2-propoxyethyl)-1,4-diazepane.
What is the SMILES notation for 3,3,7-trimethyl-1-(2-propoxyethyl)-1,4-diazepane?
The canonical SMILES for 3,3,7-trimethyl-1-(2-propoxyethyl)-1,4-diazepane is CCCOCCN1CC(C)(C)NCCC1C.
What is the InChIKey of 3,3,7-trimethyl-1-(2-propoxyethyl)-1,4-diazepane?
The InChIKey is SEZCXMFWVVXYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-5-9-16-10-8-15-11-13(3,4)14-7-6-12(15)2/h12,14H,5-11H2,1-4H3.
What are the key properties of 3,3,7-trimethyl-1-(2-propoxyethyl)-1,4-diazepane?
3,3,7-trimethyl-1-(2-propoxyethyl)-1,4-diazepane has a molecular weight of 228.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-1-(2-propoxyethyl)-1,4-diazepane is sourced from PubChem (CID 106458876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).