6-methyl-3-(3-methylbut-1-ynyl)-6-azabicyclo[3.1.1]heptane

C12H19N — CID 176599182

IUPAC6-methyl-3-(3-methylbut-1-ynyl)-6-azabicyclo[3.1.1]heptane
SMILESCC(C)C#CC1CC2CC(C1)N2C
InChIInChI=1S/C12H19N/c1-9(2)4-5-10-6-11-8-12(7-10)13(11)3/h9-12H,6-8H2,1-3H3
InChIKeyLRWZWPREEJFYBA-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.13
Rot. Bonds

About 6-methyl-3-(3-methylbut-1-ynyl)-6-azabicyclo[3.1.1]heptane

6-methyl-3-(3-methylbut-1-ynyl)-6-azabicyclo[3.1.1]heptane (PubChem CID 176599182) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 6-methyl-3-(3-methylbut-1-ynyl)-6-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-methyl-3-(3-methylbut-1-ynyl)-6-azabicyclo[3.1.1]heptane
PubChem CID176599182
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name6-methyl-3-(3-methylbut-1-ynyl)-6-azabicyclo[3.1.1]heptane
SMILESCC(C)C#CC1CC2CC(C1)N2C
InChIInChI=1S/C12H19N/c1-9(2)4-5-10-6-11-8-12(7-10)13(11)3/h9-12H,6-8H2,1-3H3
InChIKeyLRWZWPREEJFYBA-UHFFFAOYSA-N
XLogP2.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylbut-1-ynyl)-1-(trideuteriomethyl)piperidine
CID 176599610
3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]propanamide
CID 155582693
(5R)-6-methyl-6-azabicyclo[3.1.1]heptane
CID 176941052
3-methyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]butan-2-one
CID 167366052
4-[3-(3-bromobut-1-ynyl)cyclobutyl]oxypiperidin-1-ium
CID 156719860
6-methyl-3-thia-6-azabicyclo[3.1.1]heptane
CID 121425560
2-(3-methylbut-1-ynyl)oxetane
CID 118688794
3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride
CID 155740588
2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethanol
CID 84763750
4-(5-methylhexa-1,3-diynyl)-1-propan-2-ylpiperidine
CID 170691582
4-cyclopropylbut-3-yn-2-ol
CID 118008485
(1R,5S)-8-(3-methylbut-1-ynyl)-3-(trideuteriomethyl)-3-azabicyclo[3.2.1]octane
CID 176598945

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(3-methylbut-1-ynyl)-6-azabicyclo[3.1.1]heptane?
The IUPAC name of 6-methyl-3-(3-methylbut-1-ynyl)-6-azabicyclo[3.1.1]heptane (CID 176599182) is 6-methyl-3-(3-methylbut-1-ynyl)-6-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-methyl-3-(3-methylbut-1-ynyl)-6-azabicyclo[3.1.1]heptane?
The canonical SMILES for 6-methyl-3-(3-methylbut-1-ynyl)-6-azabicyclo[3.1.1]heptane is CC(C)C#CC1CC2CC(C1)N2C.
What is the InChIKey of 6-methyl-3-(3-methylbut-1-ynyl)-6-azabicyclo[3.1.1]heptane?
The InChIKey is LRWZWPREEJFYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-9(2)4-5-10-6-11-8-12(7-10)13(11)3/h9-12H,6-8H2,1-3H3.
What are the key properties of 6-methyl-3-(3-methylbut-1-ynyl)-6-azabicyclo[3.1.1]heptane?
6-methyl-3-(3-methylbut-1-ynyl)-6-azabicyclo[3.1.1]heptane has a molecular weight of 177.29 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(3-methylbut-1-ynyl)-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 176599182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).