4-(3-methylbutyl)-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine

C15H24N2 — CID 117016098

IUPAC4-(3-methylbutyl)-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine
SMILESCC(C)CCN1CCNc2ccccc2CC1
InChIInChI=1S/C15H24N2/c1-13(2)7-10-17-11-8-14-5-3-4-6-15(14)16-9-12-17/h3-6,13,16H,7-12H2,1-2H3
InChIKeySYSBYBDTRJNXNO-UHFFFAOYSA-N
MW232.37 g/mol
LogP3.00
Rot. Bonds3

About 4-(3-methylbutyl)-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine

4-(3-methylbutyl)-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine (PubChem CID 117016098) has the molecular formula C15H24N2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 4-(3-methylbutyl)-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine.

Molecular Properties

Compound Name4-(3-methylbutyl)-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine
PubChem CID117016098
Molecular FormulaC15H24N2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Name4-(3-methylbutyl)-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine
SMILESCC(C)CCN1CCNc2ccccc2CC1
InChIInChI=1S/C15H24N2/c1-13(2)7-10-17-11-8-14-5-3-4-6-15(14)16-9-12-17/h3-6,13,16H,7-12H2,1-2H3
InChIKeySYSBYBDTRJNXNO-UHFFFAOYSA-N
XLogP3.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine?
The IUPAC name of 4-(3-methylbutyl)-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine (CID 117016098) is 4-(3-methylbutyl)-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine.
What is the SMILES notation for 4-(3-methylbutyl)-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine?
The canonical SMILES for 4-(3-methylbutyl)-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine is CC(C)CCN1CCNc2ccccc2CC1.
What is the InChIKey of 4-(3-methylbutyl)-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine?
The InChIKey is SYSBYBDTRJNXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2/c1-13(2)7-10-17-11-8-14-5-3-4-6-15(14)16-9-12-17/h3-6,13,16H,7-12H2,1-2H3.
What are the key properties of 4-(3-methylbutyl)-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine?
4-(3-methylbutyl)-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine has a molecular weight of 232.37 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine is sourced from PubChem (CID 117016098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).