4-propyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine

C13H20N2 — CID 117016074

IUPAC4-propyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine
SMILESCCCN1CCNc2ccccc2CC1
InChIInChI=1S/C13H20N2/c1-2-9-15-10-7-12-5-3-4-6-13(12)14-8-11-15/h3-6,14H,2,7-11H2,1H3
InChIKeyWFQZDLSGTCHTPI-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.37
Rot. Bonds2

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

4-propyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine (PubChem CID 117016074) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 4-propyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine.

Molecular Properties

Compound Name4-propyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine
PubChem CID117016074
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name4-propyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine
SMILESCCCN1CCNc2ccccc2CC1
InChIInChI=1S/C13H20N2/c1-2-9-15-10-7-12-5-3-4-6-13(12)14-8-11-15/h3-6,14H,2,7-11H2,1H3
InChIKeyWFQZDLSGTCHTPI-UHFFFAOYSA-N
XLogP2.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine?
The IUPAC name of 4-propyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine (CID 117016074) is 4-propyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine.
What is the SMILES notation for 4-propyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine?
The canonical SMILES for 4-propyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine is CCCN1CCNc2ccccc2CC1.
What is the InChIKey of 4-propyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine?
The InChIKey is WFQZDLSGTCHTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-2-9-15-10-7-12-5-3-4-6-13(12)14-8-11-15/h3-6,14H,2,7-11H2,1H3.
What are the key properties of 4-propyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine?
4-propyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine has a molecular weight of 204.32 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine is sourced from PubChem (CID 117016074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).