1-(2-ethylbutyl)-7-methyl-1,4-diazepane

C12H26N2 — CID 82923996

IUPAC1-(2-ethylbutyl)-7-methyl-1,4-diazepane
SMILESCCC(CC)CN1CCNCCC1C
InChIInChI=1S/C12H26N2/c1-4-12(5-2)10-14-9-8-13-7-6-11(14)3/h11-13H,4-10H2,1-3H3
InChIKeyXBMGUFMBQGOLLU-UHFFFAOYSA-N
MW198.35 g/mol
LogP2.11
Rot. Bonds4

About 1-(2-ethylbutyl)-7-methyl-1,4-diazepane

1-(2-ethylbutyl)-7-methyl-1,4-diazepane (PubChem CID 82923996) has the molecular formula C12H26N2 and a molecular weight of 198.35 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-ethylbutyl)-7-methyl-1,4-diazepane
PubChem CID82923996
Molecular FormulaC12H26N2
Molecular Weight198.35 g/mol
Exact Mass198.21
IUPAC Name1-(2-ethylbutyl)-7-methyl-1,4-diazepane
SMILESCCC(CC)CN1CCNCCC1C
InChIInChI=1S/C12H26N2/c1-4-12(5-2)10-14-9-8-13-7-6-11(14)3/h11-13H,4-10H2,1-3H3
InChIKeyXBMGUFMBQGOLLU-UHFFFAOYSA-N
XLogP2.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-7-methyl-1,4-diazepane?
The IUPAC name of 1-(2-ethylbutyl)-7-methyl-1,4-diazepane (CID 82923996) is 1-(2-ethylbutyl)-7-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2-ethylbutyl)-7-methyl-1,4-diazepane?
The canonical SMILES for 1-(2-ethylbutyl)-7-methyl-1,4-diazepane is CCC(CC)CN1CCNCCC1C.
What is the InChIKey of 1-(2-ethylbutyl)-7-methyl-1,4-diazepane?
The InChIKey is XBMGUFMBQGOLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2/c1-4-12(5-2)10-14-9-8-13-7-6-11(14)3/h11-13H,4-10H2,1-3H3.
What are the key properties of 1-(2-ethylbutyl)-7-methyl-1,4-diazepane?
1-(2-ethylbutyl)-7-methyl-1,4-diazepane has a molecular weight of 198.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-7-methyl-1,4-diazepane is sourced from PubChem (CID 82923996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).