1-(2-butoxyethyl)-3,3-dimethyl-1,4-diazepane

C13H28N2O — CID 64870671

IUPAC1-(2-butoxyethyl)-3,3-dimethyl-1,4-diazepane
SMILESCCCCOCCN1CCCNC(C)(C)C1
InChIInChI=1S/C13H28N2O/c1-4-5-10-16-11-9-15-8-6-7-14-13(2,3)12-15/h14H,4-12H2,1-3H3
InChIKeyJALNTFYLAACDDY-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.88
Rot. Bonds6

About 1-(2-butoxyethyl)-3,3-dimethyl-1,4-diazepane

1-(2-butoxyethyl)-3,3-dimethyl-1,4-diazepane (PubChem CID 64870671) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-3,3-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-butoxyethyl)-3,3-dimethyl-1,4-diazepane
PubChem CID64870671
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1-(2-butoxyethyl)-3,3-dimethyl-1,4-diazepane
SMILESCCCCOCCN1CCCNC(C)(C)C1
InChIInChI=1S/C13H28N2O/c1-4-5-10-16-11-9-15-8-6-7-14-13(2,3)12-15/h14H,4-12H2,1-3H3
InChIKeyJALNTFYLAACDDY-UHFFFAOYSA-N
XLogP1.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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-butoxyethyl)-3-ethyl-3-methyl-1,4-diazepane
CID 64870534
3-ethyl-3-methyl-1-(2-propoxyethyl)-1,4-diazepane
CID 106458861
1-[3-(2-methoxyethoxy)propyl]-3,3-dimethylpiperazine
CID 103414045
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,4-diazepane
CID 104560345
3-ethyl-1-[3-(2-methoxyethoxy)propyl]-3-methyl-1,4-diazepane
CID 103414496
1-(2-butoxyethyl)-3,3-difluoropiperidine
CID 154627823
1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane
CID 64871072
4-[2-(3,3-dimethyl-1,4-diazepan-1-yl)ethyl]morpholine
CID 82243835
3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane
CID 64858228
1-(3-propoxypropyl)-1,5-diazocane
CID 82947499
3-ethyl-3-methyl-1-(2-propoxyethyl)piperazine
CID 106458469
3,3-dimethyl-1-(3-methylbut-3-enyl)-1,4-diazepane
CID 130993760

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-3,3-dimethyl-1,4-diazepane?
The IUPAC name of 1-(2-butoxyethyl)-3,3-dimethyl-1,4-diazepane (CID 64870671) is 1-(2-butoxyethyl)-3,3-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-(2-butoxyethyl)-3,3-dimethyl-1,4-diazepane?
The canonical SMILES for 1-(2-butoxyethyl)-3,3-dimethyl-1,4-diazepane is CCCCOCCN1CCCNC(C)(C)C1.
What is the InChIKey of 1-(2-butoxyethyl)-3,3-dimethyl-1,4-diazepane?
The InChIKey is JALNTFYLAACDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-4-5-10-16-11-9-15-8-6-7-14-13(2,3)12-15/h14H,4-12H2,1-3H3.
What are the key properties of 1-(2-butoxyethyl)-3,3-dimethyl-1,4-diazepane?
1-(2-butoxyethyl)-3,3-dimethyl-1,4-diazepane has a molecular weight of 228.38 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-3,3-dimethyl-1,4-diazepane is sourced from PubChem (CID 64870671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).