4-tert-butyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine

C14H22N2 — CID 117016096

IUPAC4-tert-butyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine
SMILESCC(C)(C)N1CCNc2ccccc2CC1
InChIInChI=1S/C14H22N2/c1-14(2,3)16-10-8-12-6-4-5-7-13(12)15-9-11-16/h4-7,15H,8-11H2,1-3H3
InChIKeyDTXUWORGJLYSGT-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.76
Rot. Bonds

About 4-tert-butyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine

4-tert-butyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine (PubChem CID 117016096) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 4-tert-butyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine.

Molecular Properties

Compound Name4-tert-butyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine
PubChem CID117016096
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name4-tert-butyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine
SMILESCC(C)(C)N1CCNc2ccccc2CC1
InChIInChI=1S/C14H22N2/c1-14(2,3)16-10-8-12-6-4-5-7-13(12)15-9-11-16/h4-7,15H,8-11H2,1-3H3
InChIKeyDTXUWORGJLYSGT-UHFFFAOYSA-N
XLogP2.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine?
The IUPAC name of 4-tert-butyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine (CID 117016096) is 4-tert-butyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine.
What is the SMILES notation for 4-tert-butyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine?
The canonical SMILES for 4-tert-butyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine is CC(C)(C)N1CCNc2ccccc2CC1.
What is the InChIKey of 4-tert-butyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine?
The InChIKey is DTXUWORGJLYSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-14(2,3)16-10-8-12-6-4-5-7-13(12)15-9-11-16/h4-7,15H,8-11H2,1-3H3.
What are the key properties of 4-tert-butyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine?
4-tert-butyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine has a molecular weight of 218.34 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine is sourced from PubChem (CID 117016096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).