3-ethyl-1-pentyl-1,4-diazepane

C12H26N2 — CID 64869528

IUPAC3-ethyl-1-pentyl-1,4-diazepane
SMILESCCCCCN1CCCNC(CC)C1
InChIInChI=1S/C12H26N2/c1-3-5-6-9-14-10-7-8-13-12(4-2)11-14/h12-13H,3-11H2,1-2H3
InChIKeyZUUWRJJSRQJLBZ-UHFFFAOYSA-N
MW198.35 g/mol
LogP2.25
Rot. Bonds5

About 3-ethyl-1-pentyl-1,4-diazepane

3-ethyl-1-pentyl-1,4-diazepane (PubChem CID 64869528) has the molecular formula C12H26N2 and a molecular weight of 198.35 g/mol. Its IUPAC name is 3-ethyl-1-pentyl-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-pentyl-1,4-diazepane
PubChem CID64869528
Molecular FormulaC12H26N2
Molecular Weight198.35 g/mol
Exact Mass198.21
IUPAC Name3-ethyl-1-pentyl-1,4-diazepane
SMILESCCCCCN1CCCNC(CC)C1
InChIInChI=1S/C12H26N2/c1-3-5-6-9-14-10-7-8-13-12(4-2)11-14/h12-13H,3-11H2,1-2H3
InChIKeyZUUWRJJSRQJLBZ-UHFFFAOYSA-N
XLogP2.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 52.25
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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Related Compounds

3-ethyl-1-octyl-1,4-diazepane
CID 64871697
3-ethyl-1-pentylpiperazine
CID 64832988
3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
CID 64870707
3-ethyl-1-[2-(4-methylcyclohexyl)ethyl]-1,4-diazepane
CID 64949634
1,3-dipropyl-1,4-diazepane
CID 64870092
3-ethyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane
CID 64871501
1-(cyclopropylmethyl)-3-ethyl-1,4-diazepane
CID 64872296
1-(cyclobutylmethyl)-3-ethyl-1,4-diazepane
CID 64942557
1-hexyl-3-(2-methylpropyl)piperazine
CID 64834623
3-ethyl-1-methyl-1,4-diazepane;dihydrochloride
CID 91647799
(4-butylpiperazin-2-yl)methanamine
CID 117026802
4-ethyl-1-(3-propoxypropyl)-1,5-diazocane
CID 82947156

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-pentyl-1,4-diazepane?
The IUPAC name of 3-ethyl-1-pentyl-1,4-diazepane (CID 64869528) is 3-ethyl-1-pentyl-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-pentyl-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-pentyl-1,4-diazepane is CCCCCN1CCCNC(CC)C1.
What is the InChIKey of 3-ethyl-1-pentyl-1,4-diazepane?
The InChIKey is ZUUWRJJSRQJLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2/c1-3-5-6-9-14-10-7-8-13-12(4-2)11-14/h12-13H,3-11H2,1-2H3.
What are the key properties of 3-ethyl-1-pentyl-1,4-diazepane?
3-ethyl-1-pentyl-1,4-diazepane has a molecular weight of 198.35 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-pentyl-1,4-diazepane is sourced from PubChem (CID 64869528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).