1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-yn-1-amine

C12H20N2 — CID 112681095

IUPAC1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-yn-1-amine
SMILESC#CCC(N)C1CC2CCC(C1)N2C
InChIInChI=1S/C12H20N2/c1-3-4-12(13)9-7-10-5-6-11(8-9)14(10)2/h1,9-12H,4-8,13H2,2H3
InChIKeyABDSLCBKBAQLSD-UHFFFAOYSA-N
MW192.31 g/mol
LogP1.21
Rot. Bonds2

About 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-yn-1-amine

1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-yn-1-amine (PubChem CID 112681095) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-yn-1-amine.

Molecular Properties

Compound Name1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-yn-1-amine
PubChem CID112681095
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-yn-1-amine
SMILESC#CCC(N)C1CC2CCC(C1)N2C
InChIInChI=1S/C12H20N2/c1-3-4-12(13)9-7-10-5-6-11(8-9)14(10)2/h1,9-12H,4-8,13H2,2H3
InChIKeyABDSLCBKBAQLSD-UHFFFAOYSA-N
XLogP1.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-yn-1-amine?
The IUPAC name of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-yn-1-amine (CID 112681095) is 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-yn-1-amine.
What is the SMILES notation for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-yn-1-amine?
The canonical SMILES for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-yn-1-amine is C#CCC(N)C1CC2CCC(C1)N2C.
What is the InChIKey of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-yn-1-amine?
The InChIKey is ABDSLCBKBAQLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-3-4-12(13)9-7-10-5-6-11(8-9)14(10)2/h1,9-12H,4-8,13H2,2H3.
What are the key properties of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-yn-1-amine?
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-yn-1-amine has a molecular weight of 192.31 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-yn-1-amine is sourced from PubChem (CID 112681095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).