4-butyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene

C16H23N — CID 123322196

IUPAC4-butyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene
SMILESCCCCN1CC2C3C=CC(C4C=CC43)C2C1
InChIInChI=1S/C16H23N/c1-2-3-8-17-9-15-13-6-7-14(16(15)10-17)12-5-4-11(12)13/h4-7,11-16H,2-3,8-10H2,1H3
InChIKeyWOLSMTMDLQDXED-UHFFFAOYSA-N
MW229.37 g/mol
LogP2.95
Rot. Bonds3

About 4-butyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene

4-butyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene (PubChem CID 123322196) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 4-butyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene.

Molecular Properties

Compound Name4-butyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene
PubChem CID123322196
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name4-butyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene
SMILESCCCCN1CC2C3C=CC(C4C=CC43)C2C1
InChIInChI=1S/C16H23N/c1-2-3-8-17-9-15-13-6-7-14(16(15)10-17)12-5-4-11(12)13/h4-7,11-16H,2-3,8-10H2,1H3
InChIKeyWOLSMTMDLQDXED-UHFFFAOYSA-N
XLogP2.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
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 4-butyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene?
The IUPAC name of 4-butyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene (CID 123322196) is 4-butyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene.
What is the SMILES notation for 4-butyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene?
The canonical SMILES for 4-butyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene is CCCCN1CC2C3C=CC(C4C=CC43)C2C1.
What is the InChIKey of 4-butyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene?
The InChIKey is WOLSMTMDLQDXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-2-3-8-17-9-15-13-6-7-14(16(15)10-17)12-5-4-11(12)13/h4-7,11-16H,2-3,8-10H2,1H3.
What are the key properties of 4-butyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene?
4-butyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene has a molecular weight of 229.37 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene is sourced from PubChem (CID 123322196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).