1-(2-methylhexan-2-yl)-1,4-diazepane

C12H26N2 — CID 155280442

IUPAC1-(2-methylhexan-2-yl)-1,4-diazepane
SMILESCCCCC(C)(C)N1CCCNCC1
InChIInChI=1S/C12H26N2/c1-4-5-7-12(2,3)14-10-6-8-13-9-11-14/h13H,4-11H2,1-3H3
InChIKeyULCAZOFRPNYFIV-UHFFFAOYSA-N
MW198.35 g/mol
LogP2.25
Rot. Bonds4

About 1-(2-methylhexan-2-yl)-1,4-diazepane

1-(2-methylhexan-2-yl)-1,4-diazepane (PubChem CID 155280442) has the molecular formula C12H26N2 and a molecular weight of 198.35 g/mol. Its IUPAC name is 1-(2-methylhexan-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-methylhexan-2-yl)-1,4-diazepane
PubChem CID155280442
Molecular FormulaC12H26N2
Molecular Weight198.35 g/mol
Exact Mass198.21
IUPAC Name1-(2-methylhexan-2-yl)-1,4-diazepane
SMILESCCCCC(C)(C)N1CCCNCC1
InChIInChI=1S/C12H26N2/c1-4-5-7-12(2,3)14-10-6-8-13-9-11-14/h13H,4-11H2,1-3H3
InChIKeyULCAZOFRPNYFIV-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-tert-butyl-1,4-diazepane;1-tert-butylpiperazine
CID 158347014
2-(1,4-diazepan-1-yl)-2-methyloctanenitrile
CID 54889153
1-(2,6-dimethylheptan-2-yl)piperazine
CID 116931981
1-tert-butyl-1,4,8,11-tetrazacyclotetradecane
CID 155077597
1-[2-methyl-4-(1H-pyrrol-3-yl)butan-2-yl]-1,4-diazepane
CID 82476278
1-(2-methyl-1-propylsulfanylpropan-2-yl)piperazine
CID 117035745
2-(1,4-diazepan-1-yl)-2-propylpentanamide
CID 61005752
1-butyl-1,4-diazepane;ethane
CID 168976024
1-(2,5-dimethyl-5-pyrrolidin-1-ylhexan-2-yl)piperidine
CID 155467667
2-methyl-2-piperazin-1-ylheptanenitrile
CID 80557403
2,4-dimethyl-4-piperazin-1-ylpentan-2-amine
CID 154551256
1-tert-butylazepane;1-tert-butylazetidine;1-tert-butyl-1,4-diazepane;1-tert-butylpiperazine;1-tert-butylpiperidine;propane;1-propan-2-ylpyrrolidine
CID 159843744

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylhexan-2-yl)-1,4-diazepane?
The IUPAC name of 1-(2-methylhexan-2-yl)-1,4-diazepane (CID 155280442) is 1-(2-methylhexan-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-(2-methylhexan-2-yl)-1,4-diazepane?
The canonical SMILES for 1-(2-methylhexan-2-yl)-1,4-diazepane is CCCCC(C)(C)N1CCCNCC1.
What is the InChIKey of 1-(2-methylhexan-2-yl)-1,4-diazepane?
The InChIKey is ULCAZOFRPNYFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2/c1-4-5-7-12(2,3)14-10-6-8-13-9-11-14/h13H,4-11H2,1-3H3.
What are the key properties of 1-(2-methylhexan-2-yl)-1,4-diazepane?
1-(2-methylhexan-2-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 1-(2-methylhexan-2-yl)-1,4-diazepane is sourced from PubChem (CID 155280442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).