3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane

C12H22N2 — CID 64950814

IUPAC3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane
SMILESC#CC(C)(C)N1CCCNC(C)(C)C1
InChIInChI=1S/C12H22N2/c1-6-12(4,5)14-9-7-8-13-11(2,3)10-14/h1,13H,7-10H2,2-5H3
InChIKeyXAVHYUAXLACDCU-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.47
Rot. Bonds1

About 3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane

3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane (PubChem CID 64950814) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane
PubChem CID64950814
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane
SMILESC#CC(C)(C)N1CCCNC(C)(C)C1
InChIInChI=1S/C12H22N2/c1-6-12(4,5)14-9-7-8-13-11(2,3)10-14/h1,13H,7-10H2,2-5H3
InChIKeyXAVHYUAXLACDCU-UHFFFAOYSA-N
XLogP1.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)piperazine
CID 64954826
3-methyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane
CID 64951213
1-(2,2-dimethylpropyl)-3,3-dimethyl-1,4-diazepane
CID 64943217
1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane
CID 64871072
3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane
CID 64950782
3,3-dimethyl-1-propan-2-yl-1,4-diazocane
CID 117016451
10-tert-butyl-6,10-diazaspiro[4.6]undecane
CID 64941317
3,3-dimethyl-1-(3-methylbutan-2-yl)-1,4-diazepane
CID 64944708
3,3-dimethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane
CID 79550666
1-cycloheptyl-3,3-dimethyl-1,4-diazepane
CID 64944315
3-ethyl-1-(3-ethylpentan-3-yl)-3-methyl-1,4-diazepane
CID 65043448
4-[2-(3,3-dimethyl-1,4-diazepan-1-yl)ethyl]morpholine
CID 82243835

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane?
The IUPAC name of 3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane (CID 64950814) is 3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane.
What is the SMILES notation for 3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane?
The canonical SMILES for 3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane is C#CC(C)(C)N1CCCNC(C)(C)C1.
What is the InChIKey of 3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane?
The InChIKey is XAVHYUAXLACDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-6-12(4,5)14-9-7-8-13-11(2,3)10-14/h1,13H,7-10H2,2-5H3.
What are the key properties of 3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane?
3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane has a molecular weight of 194.32 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane is sourced from PubChem (CID 64950814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).