1-(3-ethylpentan-2-yl)-6-methyl-1,4-diazepane

C13H28N2 — CID 63837022

IUPAC1-(3-ethylpentan-2-yl)-6-methyl-1,4-diazepane
SMILESCCC(CC)C(C)N1CCNCC(C)C1
InChIInChI=1S/C13H28N2/c1-5-13(6-2)12(4)15-8-7-14-9-11(3)10-15/h11-14H,5-10H2,1-4H3
InChIKeyFEPOMMIKRQGBHY-UHFFFAOYSA-N
MW212.38 g/mol
LogP2.35
Rot. Bonds4

About 1-(3-ethylpentan-2-yl)-6-methyl-1,4-diazepane

1-(3-ethylpentan-2-yl)-6-methyl-1,4-diazepane (PubChem CID 63837022) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 1-(3-ethylpentan-2-yl)-6-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-ethylpentan-2-yl)-6-methyl-1,4-diazepane
PubChem CID63837022
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC Name1-(3-ethylpentan-2-yl)-6-methyl-1,4-diazepane
SMILESCCC(CC)C(C)N1CCNCC(C)C1
InChIInChI=1S/C13H28N2/c1-5-13(6-2)12(4)15-8-7-14-9-11(3)10-15/h11-14H,5-10H2,1-4H3
InChIKeyFEPOMMIKRQGBHY-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylpentan-2-yl)-6-methyl-1,4-diazepane?
The IUPAC name of 1-(3-ethylpentan-2-yl)-6-methyl-1,4-diazepane (CID 63837022) is 1-(3-ethylpentan-2-yl)-6-methyl-1,4-diazepane.
What is the SMILES notation for 1-(3-ethylpentan-2-yl)-6-methyl-1,4-diazepane?
The canonical SMILES for 1-(3-ethylpentan-2-yl)-6-methyl-1,4-diazepane is CCC(CC)C(C)N1CCNCC(C)C1.
What is the InChIKey of 1-(3-ethylpentan-2-yl)-6-methyl-1,4-diazepane?
The InChIKey is FEPOMMIKRQGBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2/c1-5-13(6-2)12(4)15-8-7-14-9-11(3)10-15/h11-14H,5-10H2,1-4H3.
What are the key properties of 1-(3-ethylpentan-2-yl)-6-methyl-1,4-diazepane?
1-(3-ethylpentan-2-yl)-6-methyl-1,4-diazepane has a molecular weight of 212.38 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylpentan-2-yl)-6-methyl-1,4-diazepane is sourced from PubChem (CID 63837022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).