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

C14H22N2 — CID 117015505

IUPAC5-(2-methylpropyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine
SMILESCC(C)CN1CCNCc2ccccc2C1
InChIInChI=1S/C14H22N2/c1-12(2)10-16-8-7-15-9-13-5-3-4-6-14(13)11-16/h3-6,12,15H,7-11H2,1-2H3
InChIKeyVAJFEEVEVRQBJI-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.25
Rot. Bonds2

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

5-(2-methylpropyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine (PubChem CID 117015505) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 5-(2-methylpropyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine.

Molecular Properties

Compound Name5-(2-methylpropyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine
PubChem CID117015505
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name5-(2-methylpropyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine
SMILESCC(C)CN1CCNCc2ccccc2C1
InChIInChI=1S/C14H22N2/c1-12(2)10-16-8-7-15-9-13-5-3-4-6-14(13)11-16/h3-6,12,15H,7-11H2,1-2H3
InChIKeyVAJFEEVEVRQBJI-UHFFFAOYSA-N
XLogP2.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine?
The IUPAC name of 5-(2-methylpropyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine (CID 117015505) is 5-(2-methylpropyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine.
What is the SMILES notation for 5-(2-methylpropyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine?
The canonical SMILES for 5-(2-methylpropyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine is CC(C)CN1CCNCc2ccccc2C1.
What is the InChIKey of 5-(2-methylpropyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine?
The InChIKey is VAJFEEVEVRQBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-12(2)10-16-8-7-15-9-13-5-3-4-6-14(13)11-16/h3-6,12,15H,7-11H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine?
5-(2-methylpropyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine has a molecular weight of 218.34 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine is sourced from PubChem (CID 117015505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).