5-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine

C16H26N2 — CID 64851622

IUPAC5-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCCCCCCCN1CCCNc2ccccc21
InChIInChI=1S/C16H26N2/c1-2-3-4-5-8-13-18-14-9-12-17-15-10-6-7-11-16(15)18/h6-7,10-11,17H,2-5,8-9,12-14H2,1H3
InChIKeyHCDAFYMCJATFKN-UHFFFAOYSA-N
MW246.40 g/mol
LogP4.28
Rot. Bonds6

About 5-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine

5-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine (PubChem CID 64851622) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 5-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name5-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
PubChem CID64851622
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name5-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCCCCCCCN1CCCNc2ccccc21
InChIInChI=1S/C16H26N2/c1-2-3-4-5-8-13-18-14-9-12-17-15-10-6-7-11-16(15)18/h6-7,10-11,17H,2-5,8-9,12-14H2,1H3
InChIKeyHCDAFYMCJATFKN-UHFFFAOYSA-N
XLogP4.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 5-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine (CID 64851622) is 5-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 5-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 5-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine is CCCCCCCN1CCCNc2ccccc21.
What is the InChIKey of 5-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The InChIKey is HCDAFYMCJATFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-2-3-4-5-8-13-18-14-9-12-17-15-10-6-7-11-16(15)18/h6-7,10-11,17H,2-5,8-9,12-14H2,1H3.
What are the key properties of 5-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
5-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine has a molecular weight of 246.40 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 64851622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).