2,8-dimethyl-4-phenyl-1H-1,5-benzodiazepine

C17H16N2 — CID 768630

IUPAC2,8-dimethyl-4-phenyl-1H-1,5-benzodiazepine
SMILESCC1=CC(c2ccccc2)=Nc2ccc(C)cc2N1
InChIInChI=1S/C17H16N2/c1-12-8-9-15-17(10-12)18-13(2)11-16(19-15)14-6-4-3-5-7-14/h3-11,18H,1-2H3
InChIKeyXNGGBOVUGMQDFI-UHFFFAOYSA-N
MW248.33 g/mol
LogP4.45
Rot. Bonds1

About 2,8-dimethyl-4-phenyl-1H-1,5-benzodiazepine

2,8-dimethyl-4-phenyl-1H-1,5-benzodiazepine (PubChem CID 768630) has the molecular formula C17H16N2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2,8-dimethyl-4-phenyl-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name2,8-dimethyl-4-phenyl-1H-1,5-benzodiazepine
PubChem CID768630
Molecular FormulaC17H16N2
Molecular Weight248.33 g/mol
Exact Mass248.13
IUPAC Name2,8-dimethyl-4-phenyl-1H-1,5-benzodiazepine
SMILESCC1=CC(c2ccccc2)=Nc2ccc(C)cc2N1
InChIInChI=1S/C17H16N2/c1-12-8-9-15-17(10-12)18-13(2)11-16(19-15)14-6-4-3-5-7-14/h3-11,18H,1-2H3
InChIKeyXNGGBOVUGMQDFI-UHFFFAOYSA-N
XLogP4.45
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-4-phenyl-1H-1,5-benzodiazepine?
The IUPAC name of 2,8-dimethyl-4-phenyl-1H-1,5-benzodiazepine (CID 768630) is 2,8-dimethyl-4-phenyl-1H-1,5-benzodiazepine.
What is the SMILES notation for 2,8-dimethyl-4-phenyl-1H-1,5-benzodiazepine?
The canonical SMILES for 2,8-dimethyl-4-phenyl-1H-1,5-benzodiazepine is CC1=CC(c2ccccc2)=Nc2ccc(C)cc2N1.
What is the InChIKey of 2,8-dimethyl-4-phenyl-1H-1,5-benzodiazepine?
The InChIKey is XNGGBOVUGMQDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2/c1-12-8-9-15-17(10-12)18-13(2)11-16(19-15)14-6-4-3-5-7-14/h3-11,18H,1-2H3.
What are the key properties of 2,8-dimethyl-4-phenyl-1H-1,5-benzodiazepine?
2,8-dimethyl-4-phenyl-1H-1,5-benzodiazepine has a molecular weight of 248.33 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-4-phenyl-1H-1,5-benzodiazepine is sourced from PubChem (CID 768630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).