4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

C15H16N2 — CID 2771647

IUPAC4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESc1ccc(C2CCNc3ccccc3N2)cc1
InChIInChI=1S/C15H16N2/c1-2-6-12(7-3-1)13-10-11-16-14-8-4-5-9-15(14)17-13/h1-9,13,16-17H,10-11H2
InChIKeyHGJZFDLYTIVNHC-UHFFFAOYSA-N
MW224.31 g/mol
LogP3.66
Rot. Bonds1

About 4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (PubChem CID 2771647) has the molecular formula C15H16N2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
PubChem CID2771647
Molecular FormulaC15H16N2
Molecular Weight224.31 g/mol
Exact Mass224.13
IUPAC Name4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESc1ccc(C2CCNc3ccccc3N2)cc1
InChIInChI=1S/C15H16N2/c1-2-6-12(7-3-1)13-10-11-16-14-8-4-5-9-15(14)17-13/h1-9,13,16-17H,10-11H2
InChIKeyHGJZFDLYTIVNHC-UHFFFAOYSA-N
XLogP3.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The IUPAC name of 4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (CID 2771647) is 4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The canonical SMILES for 4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is c1ccc(C2CCNc3ccccc3N2)cc1.
What is the InChIKey of 4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The InChIKey is HGJZFDLYTIVNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2/c1-2-6-12(7-3-1)13-10-11-16-14-8-4-5-9-15(14)17-13/h1-9,13,16-17H,10-11H2.
What are the key properties of 4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine has a molecular weight of 224.31 g/mol, XLogP of 3.66, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 2771647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).