1-(2,3-dimethylbutyl)-6-methyl-1,4-diazepane

C12H26N2 — CID 64599289

IUPAC1-(2,3-dimethylbutyl)-6-methyl-1,4-diazepane
SMILESCC1CNCCN(CC(C)C(C)C)C1
InChIInChI=1S/C12H26N2/c1-10(2)12(4)9-14-6-5-13-7-11(3)8-14/h10-13H,5-9H2,1-4H3
InChIKeyPTZGAXUZKLDZNY-UHFFFAOYSA-N
MW198.35 g/mol
LogP1.82
Rot. Bonds3

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

1-(2,3-dimethylbutyl)-6-methyl-1,4-diazepane (PubChem CID 64599289) has the molecular formula C12H26N2 and a molecular weight of 198.35 g/mol. Its IUPAC name is 1-(2,3-dimethylbutyl)-6-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,3-dimethylbutyl)-6-methyl-1,4-diazepane
PubChem CID64599289
Molecular FormulaC12H26N2
Molecular Weight198.35 g/mol
Exact Mass198.21
IUPAC Name1-(2,3-dimethylbutyl)-6-methyl-1,4-diazepane
SMILESCC1CNCCN(CC(C)C(C)C)C1
InChIInChI=1S/C12H26N2/c1-10(2)12(4)9-14-6-5-13-7-11(3)8-14/h10-13H,5-9H2,1-4H3
InChIKeyPTZGAXUZKLDZNY-UHFFFAOYSA-N
XLogP1.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbutyl)-6-methyl-1,4-diazepane?
The IUPAC name of 1-(2,3-dimethylbutyl)-6-methyl-1,4-diazepane (CID 64599289) is 1-(2,3-dimethylbutyl)-6-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2,3-dimethylbutyl)-6-methyl-1,4-diazepane?
The canonical SMILES for 1-(2,3-dimethylbutyl)-6-methyl-1,4-diazepane is CC1CNCCN(CC(C)C(C)C)C1.
What is the InChIKey of 1-(2,3-dimethylbutyl)-6-methyl-1,4-diazepane?
The InChIKey is PTZGAXUZKLDZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2/c1-10(2)12(4)9-14-6-5-13-7-11(3)8-14/h10-13H,5-9H2,1-4H3.
What are the key properties of 1-(2,3-dimethylbutyl)-6-methyl-1,4-diazepane?
1-(2,3-dimethylbutyl)-6-methyl-1,4-diazepane has a molecular weight of 198.35 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylbutyl)-6-methyl-1,4-diazepane is sourced from PubChem (CID 64599289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).