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

C13H23N — CID 143344894

IUPAC(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methanamine
SMILESC=C(CC)C12CCC(CN)(CC1)CC2
InChIInChI=1S/C13H23N/c1-3-11(2)13-7-4-12(10-14,5-8-13)6-9-13/h2-10,14H2,1H3
InChIKeyHSMHLZOYYFLRNK-UHFFFAOYSA-N
MW193.33 g/mol
LogP3.25
Rot. Bonds3

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

(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methanamine (PubChem CID 143344894) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is (4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methanamine.

Molecular Properties

Compound Name(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methanamine
PubChem CID143344894
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methanamine
SMILESC=C(CC)C12CCC(CN)(CC1)CC2
InChIInChI=1S/C13H23N/c1-3-11(2)13-7-4-12(10-14,5-8-13)6-9-13/h2-10,14H2,1H3
InChIKeyHSMHLZOYYFLRNK-UHFFFAOYSA-N
XLogP3.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methanamine?
The IUPAC name of (4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methanamine (CID 143344894) is (4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methanamine.
What is the SMILES notation for (4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methanamine?
The canonical SMILES for (4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methanamine is C=C(CC)C12CCC(CN)(CC1)CC2.
What is the InChIKey of (4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methanamine?
The InChIKey is HSMHLZOYYFLRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-3-11(2)13-7-4-12(10-14,5-8-13)6-9-13/h2-10,14H2,1H3.
What are the key properties of (4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methanamine?
(4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methanamine has a molecular weight of 193.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-but-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methanamine is sourced from PubChem (CID 143344894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).