3-ethyl-1-pentan-3-yl-1,4-diazepane

C12H26N2 — CID 64943503

IUPAC3-ethyl-1-pentan-3-yl-1,4-diazepane
SMILESCCC1CN(C(CC)CC)CCCN1
InChIInChI=1S/C12H26N2/c1-4-11-10-14(9-7-8-13-11)12(5-2)6-3/h11-13H,4-10H2,1-3H3
InChIKeyMKBGCHCZWBVBHP-UHFFFAOYSA-N
MW198.35 g/mol
LogP2.25
Rot. Bonds4

About 3-ethyl-1-pentan-3-yl-1,4-diazepane

3-ethyl-1-pentan-3-yl-1,4-diazepane (PubChem CID 64943503) has the molecular formula C12H26N2 and a molecular weight of 198.35 g/mol. Its IUPAC name is 3-ethyl-1-pentan-3-yl-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-pentan-3-yl-1,4-diazepane
PubChem CID64943503
Molecular FormulaC12H26N2
Molecular Weight198.35 g/mol
Exact Mass198.21
IUPAC Name3-ethyl-1-pentan-3-yl-1,4-diazepane
SMILESCCC1CN(C(CC)CC)CCCN1
InChIInChI=1S/C12H26N2/c1-4-11-10-14(9-7-8-13-11)12(5-2)6-3/h11-13H,4-10H2,1-3H3
InChIKeyMKBGCHCZWBVBHP-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-hexan-3-yl-3-(2-methylpropyl)-1,4-diazepane
CID 64950940
3-ethyl-1-(4-methylpentan-2-yl)-1,4-diazepane
CID 64944715
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-methyl-1,4-diazepane;dihydrochloride
CID 91647799
3-ethyl-1-(2-methylpentan-3-yl)piperazine
CID 64925321
3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane
CID 64942847
1-(1-methoxypentan-2-yl)-3-propyl-1,4-diazepane
CID 64950428
1-(3-methylpentan-2-yl)-3-(2-methylpropyl)-1,4-diazepane
CID 64943811
2-[1-(3-ethyl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole
CID 64950434
3-ethyl-1-(3-methylpentan-3-yl)-1,4-diazepane
CID 106329845
1-(cyclopropylmethyl)-3-ethyl-1,4-diazepane
CID 64872296

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-pentan-3-yl-1,4-diazepane?
The IUPAC name of 3-ethyl-1-pentan-3-yl-1,4-diazepane (CID 64943503) is 3-ethyl-1-pentan-3-yl-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-pentan-3-yl-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-pentan-3-yl-1,4-diazepane is CCC1CN(C(CC)CC)CCCN1.
What is the InChIKey of 3-ethyl-1-pentan-3-yl-1,4-diazepane?
The InChIKey is MKBGCHCZWBVBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2/c1-4-11-10-14(9-7-8-13-11)12(5-2)6-3/h11-13H,4-10H2,1-3H3.
What are the key properties of 3-ethyl-1-pentan-3-yl-1,4-diazepane?
3-ethyl-1-pentan-3-yl-1,4-diazepane has a molecular weight of 198.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-pentan-3-yl-1,4-diazepane is sourced from PubChem (CID 64943503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).