3-ethyl-7-methyl-1-prop-2-enyl-1,4-diazepane

C11H22N2 — CID 64869844

IUPAC3-ethyl-7-methyl-1-prop-2-enyl-1,4-diazepane
SMILESC=CCN1CC(CC)NCCC1C
InChIInChI=1S/C11H22N2/c1-4-8-13-9-11(5-2)12-7-6-10(13)3/h4,10-12H,1,5-9H2,2-3H3
InChIKeyWMOMBJGUTKFKLE-UHFFFAOYSA-N
MW182.31 g/mol
LogP1.63
Rot. Bonds3

About 3-ethyl-7-methyl-1-prop-2-enyl-1,4-diazepane

3-ethyl-7-methyl-1-prop-2-enyl-1,4-diazepane (PubChem CID 64869844) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 3-ethyl-7-methyl-1-prop-2-enyl-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-7-methyl-1-prop-2-enyl-1,4-diazepane
PubChem CID64869844
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name3-ethyl-7-methyl-1-prop-2-enyl-1,4-diazepane
SMILESC=CCN1CC(CC)NCCC1C
InChIInChI=1S/C11H22N2/c1-4-8-13-9-11(5-2)12-7-6-10(13)3/h4,10-12H,1,5-9H2,2-3H3
InChIKeyWMOMBJGUTKFKLE-UHFFFAOYSA-N
XLogP1.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-methyl-1-prop-2-enyl-1,4-diazepane?
The IUPAC name of 3-ethyl-7-methyl-1-prop-2-enyl-1,4-diazepane (CID 64869844) is 3-ethyl-7-methyl-1-prop-2-enyl-1,4-diazepane.
What is the SMILES notation for 3-ethyl-7-methyl-1-prop-2-enyl-1,4-diazepane?
The canonical SMILES for 3-ethyl-7-methyl-1-prop-2-enyl-1,4-diazepane is C=CCN1CC(CC)NCCC1C.
What is the InChIKey of 3-ethyl-7-methyl-1-prop-2-enyl-1,4-diazepane?
The InChIKey is WMOMBJGUTKFKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-4-8-13-9-11(5-2)12-7-6-10(13)3/h4,10-12H,1,5-9H2,2-3H3.
What are the key properties of 3-ethyl-7-methyl-1-prop-2-enyl-1,4-diazepane?
3-ethyl-7-methyl-1-prop-2-enyl-1,4-diazepane has a molecular weight of 182.31 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methyl-1-prop-2-enyl-1,4-diazepane is sourced from PubChem (CID 64869844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).