2-(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)-N-methylethanamine

C15H27N — CID 143343764

IUPAC2-(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)-N-methylethanamine
SMILESC=C(CC)C12CCC(CCNC)(CC1)CC2
InChIInChI=1S/C15H27N/c1-4-13(2)15-8-5-14(6-9-15,7-10-15)11-12-16-3/h16H,2,4-12H2,1,3H3
InChIKeyPAWAEJWKPSISNB-UHFFFAOYSA-N
MW221.39 g/mol
LogP3.90
Rot. Bonds5

About 2-(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)-N-methylethanamine

2-(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)-N-methylethanamine (PubChem CID 143343764) has the molecular formula C15H27N and a molecular weight of 221.39 g/mol. Its IUPAC name is 2-(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)-N-methylethanamine
PubChem CID143343764
Molecular FormulaC15H27N
Molecular Weight221.39 g/mol
Exact Mass221.21
IUPAC Name2-(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)-N-methylethanamine
SMILESC=C(CC)C12CCC(CCNC)(CC1)CC2
InChIInChI=1S/C15H27N/c1-4-13(2)15-8-5-14(6-9-15,7-10-15)11-12-16-3/h16H,2,4-12H2,1,3H3
InChIKeyPAWAEJWKPSISNB-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)-N-methylethanamine?
The IUPAC name of 2-(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)-N-methylethanamine (CID 143343764) is 2-(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)-N-methylethanamine.
What is the SMILES notation for 2-(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)-N-methylethanamine?
The canonical SMILES for 2-(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)-N-methylethanamine is C=C(CC)C12CCC(CCNC)(CC1)CC2.
What is the InChIKey of 2-(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)-N-methylethanamine?
The InChIKey is PAWAEJWKPSISNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N/c1-4-13(2)15-8-5-14(6-9-15,7-10-15)11-12-16-3/h16H,2,4-12H2,1,3H3.
What are the key properties of 2-(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)-N-methylethanamine?
2-(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)-N-methylethanamine has a molecular weight of 221.39 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)-N-methylethanamine is sourced from PubChem (CID 143343764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).