3-ethyl-1-(4-methylpentan-2-yl)-1,4-diazepane

C13H28N2 — CID 64944715

IUPAC3-ethyl-1-(4-methylpentan-2-yl)-1,4-diazepane
SMILESCCC1CN(C(C)CC(C)C)CCCN1
InChIInChI=1S/C13H28N2/c1-5-13-10-15(8-6-7-14-13)12(4)9-11(2)3/h11-14H,5-10H2,1-4H3
InChIKeyMNGSZHRWYOLACD-UHFFFAOYSA-N
MW212.38 g/mol
LogP2.49
Rot. Bonds4

About 3-ethyl-1-(4-methylpentan-2-yl)-1,4-diazepane

3-ethyl-1-(4-methylpentan-2-yl)-1,4-diazepane (PubChem CID 64944715) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 3-ethyl-1-(4-methylpentan-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-(4-methylpentan-2-yl)-1,4-diazepane
PubChem CID64944715
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC Name3-ethyl-1-(4-methylpentan-2-yl)-1,4-diazepane
SMILESCCC1CN(C(C)CC(C)C)CCCN1
InChIInChI=1S/C13H28N2/c1-5-13-10-15(8-6-7-14-13)12(4)9-11(2)3/h11-14H,5-10H2,1-4H3
InChIKeyMNGSZHRWYOLACD-UHFFFAOYSA-N
XLogP2.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-(6-methylheptan-2-yl)-1,4-diazepane
CID 64945203
3-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane
CID 64950632
3-ethyl-1-pentan-3-yl-1,4-diazepane
CID 64943503
1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane
CID 64945308
3-ethyl-1-(4-methoxybutan-2-yl)piperazine
CID 64953453
1-(4-methylpentan-2-yl)pyrrolidine
CID 59761841
3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane
CID 64942847
1-but-3-yn-2-yl-3-ethylpiperazine
CID 114420428
1-(3-methylpentan-2-yl)-3-(2-methylpropyl)-1,4-diazepane
CID 64943811
1-hexan-3-yl-3-(2-methylpropyl)-1,4-diazepane
CID 64950940
3-ethyl-1-methyl-1,4-diazepane;dihydrochloride
CID 91647799
3-ethyl-1-(2-methylpentan-3-yl)piperazine
CID 64925321

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-methylpentan-2-yl)-1,4-diazepane?
The IUPAC name of 3-ethyl-1-(4-methylpentan-2-yl)-1,4-diazepane (CID 64944715) is 3-ethyl-1-(4-methylpentan-2-yl)-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-(4-methylpentan-2-yl)-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-(4-methylpentan-2-yl)-1,4-diazepane is CCC1CN(C(C)CC(C)C)CCCN1.
What is the InChIKey of 3-ethyl-1-(4-methylpentan-2-yl)-1,4-diazepane?
The InChIKey is MNGSZHRWYOLACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2/c1-5-13-10-15(8-6-7-14-13)12(4)9-11(2)3/h11-14H,5-10H2,1-4H3.
What are the key properties of 3-ethyl-1-(4-methylpentan-2-yl)-1,4-diazepane?
3-ethyl-1-(4-methylpentan-2-yl)-1,4-diazepane has a molecular weight of 212.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-methylpentan-2-yl)-1,4-diazepane is sourced from PubChem (CID 64944715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).