N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)prop-2-en-1-amine

C11H20N2 — CID 12737770

IUPACN-(1-azabicyclo[2.2.2]octan-2-ylmethyl)prop-2-en-1-amine
SMILESC=CCNCC1CC2CCN1CC2
InChIInChI=1S/C11H20N2/c1-2-5-12-9-11-8-10-3-6-13(11)7-4-10/h2,10-12H,1,3-9H2
InChIKeyQPXYNUYACUMCKX-UHFFFAOYSA-N
MW180.29 g/mol
LogP1.25
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)prop-2-en-1-amine

N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)prop-2-en-1-amine (PubChem CID 12737770) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-2-ylmethyl)prop-2-en-1-amine
PubChem CID12737770
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC NameN-(1-azabicyclo[2.2.2]octan-2-ylmethyl)prop-2-en-1-amine
SMILESC=CCNCC1CC2CCN1CC2
InChIInChI=1S/C11H20N2/c1-2-5-12-9-11-8-10-3-6-13(11)7-4-10/h2,10-12H,1,3-9H2
InChIKeyQPXYNUYACUMCKX-UHFFFAOYSA-N
XLogP1.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)prop-2-en-1-amine?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)prop-2-en-1-amine (CID 12737770) is N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)prop-2-en-1-amine is C=CCNCC1CC2CCN1CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)prop-2-en-1-amine?
The InChIKey is QPXYNUYACUMCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-2-5-12-9-11-8-10-3-6-13(11)7-4-10/h2,10-12H,1,3-9H2.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)prop-2-en-1-amine?
N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)prop-2-en-1-amine has a molecular weight of 180.29 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 12737770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).