3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane

C16H34N2 — CID 115327082

IUPAC3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane
SMILESCCC1(CC)CN(CCCCC(C)C)CCCN1
InChIInChI=1S/C16H34N2/c1-5-16(6-2)14-18(13-9-11-17-16)12-8-7-10-15(3)4/h15,17H,5-14H2,1-4H3
InChIKeyUEIDOZWMSVHLRP-UHFFFAOYSA-N
MW254.46 g/mol
LogP3.67
Rot. Bonds7

About 3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane

3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane (PubChem CID 115327082) has the molecular formula C16H34N2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane
PubChem CID115327082
Molecular FormulaC16H34N2
Molecular Weight254.46 g/mol
Exact Mass254.27
IUPAC Name3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane
SMILESCCC1(CC)CN(CCCCC(C)C)CCCN1
InChIInChI=1S/C16H34N2/c1-5-16(6-2)14-18(13-9-11-17-16)12-8-7-10-15(3)4/h15,17H,5-14H2,1-4H3
InChIKeyUEIDOZWMSVHLRP-UHFFFAOYSA-N
XLogP3.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane?
The IUPAC name of 3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane (CID 115327082) is 3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane.
What is the SMILES notation for 3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane?
The canonical SMILES for 3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane is CCC1(CC)CN(CCCCC(C)C)CCCN1.
What is the InChIKey of 3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane?
The InChIKey is UEIDOZWMSVHLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2/c1-5-16(6-2)14-18(13-9-11-17-16)12-8-7-10-15(3)4/h15,17H,5-14H2,1-4H3.
What are the key properties of 3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane?
3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane has a molecular weight of 254.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane is sourced from PubChem (CID 115327082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).