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

C11H20N2 — CID 64951213

IUPAC3-methyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane
SMILESC#CC(C)(C)N1CCCNC(C)C1
InChIInChI=1S/C11H20N2/c1-5-11(3,4)13-8-6-7-12-10(2)9-13/h1,10,12H,6-9H2,2-4H3
InChIKeyGXAPQFXMHPJSLO-UHFFFAOYSA-N
MW180.30 g/mol
LogP1.08
Rot. Bonds1

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

3-methyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane (PubChem CID 64951213) has the molecular formula C11H20N2 and a molecular weight of 180.30 g/mol. Its IUPAC name is 3-methyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name3-methyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane
PubChem CID64951213
Molecular FormulaC11H20N2
Molecular Weight180.30 g/mol
Exact Mass180.16
IUPAC Name3-methyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane
SMILESC#CC(C)(C)N1CCCNC(C)C1
InChIInChI=1S/C11H20N2/c1-5-11(3,4)13-8-6-7-12-10(2)9-13/h1,10,12H,6-9H2,2-4H3
InChIKeyGXAPQFXMHPJSLO-UHFFFAOYSA-N
XLogP1.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.30
LogP ≤ 51.08
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-ethyl-1-(2-methylbut-3-yn-2-yl)piperazine
CID 64954825
3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane
CID 64950814
2-(2-methylbut-3-yn-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939338
3-benzyl-1-(2-methylbut-3-yn-2-yl)piperazine
CID 64951832
1-hex-5-ynyl-3-methyl-1,4-diazepane
CID 106211631
CID 58998116
CID 58998116
3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)piperazine
CID 64954826
3-methyl-1-prop-2-ynylpiperazine
CID 64926095
3-ethyl-1-(3-methylpentan-3-yl)-1,4-diazepane
CID 106329845
1-(2,3-dimethylcyclohexyl)-3-methyl-1,4-diazepane
CID 64942536
1-(1-ethylcyclopropyl)-3-methyl-1,4-diazepane
CID 131140809
[(3S)-3-methylpiperazin-1-yl]-piperidin-1-ylmethanone
CID 104976372

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane?
The IUPAC name of 3-methyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane (CID 64951213) is 3-methyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane.
What is the SMILES notation for 3-methyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane?
The canonical SMILES for 3-methyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane is C#CC(C)(C)N1CCCNC(C)C1.
What is the InChIKey of 3-methyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane?
The InChIKey is GXAPQFXMHPJSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-5-11(3,4)13-8-6-7-12-10(2)9-13/h1,10,12H,6-9H2,2-4H3.
What are the key properties of 3-methyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane?
3-methyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane has a molecular weight of 180.30 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane is sourced from PubChem (CID 64951213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).