2-methyl-4-phenyl-4,5-dihydro-1H-1,3-benzodiazepine

C16H16N2 — CID 12915192

IUPAC2-methyl-4-phenyl-4,5-dihydro-1H-1,3-benzodiazepine
SMILESCC1=NC(c2ccccc2)Cc2ccccc2N1
InChIInChI=1S/C16H16N2/c1-12-17-15-10-6-5-9-14(15)11-16(18-12)13-7-3-2-4-8-13/h2-10,16H,11H2,1H3,(H,17,18)
InChIKeyPYRSCMLYSARZTK-UHFFFAOYSA-N
MW236.32 g/mol
LogP3.81
Rot. Bonds1

About 2-methyl-4-phenyl-4,5-dihydro-1H-1,3-benzodiazepine

2-methyl-4-phenyl-4,5-dihydro-1H-1,3-benzodiazepine (PubChem CID 12915192) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 2-methyl-4-phenyl-4,5-dihydro-1H-1,3-benzodiazepine.

Molecular Properties

Compound Name2-methyl-4-phenyl-4,5-dihydro-1H-1,3-benzodiazepine
PubChem CID12915192
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC Name2-methyl-4-phenyl-4,5-dihydro-1H-1,3-benzodiazepine
SMILESCC1=NC(c2ccccc2)Cc2ccccc2N1
InChIInChI=1S/C16H16N2/c1-12-17-15-10-6-5-9-14(15)11-16(18-12)13-7-3-2-4-8-13/h2-10,16H,11H2,1H3,(H,17,18)
InChIKeyPYRSCMLYSARZTK-UHFFFAOYSA-N
XLogP3.81
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenyl-4,5-dihydro-1H-1,3-benzodiazepine?
The IUPAC name of 2-methyl-4-phenyl-4,5-dihydro-1H-1,3-benzodiazepine (CID 12915192) is 2-methyl-4-phenyl-4,5-dihydro-1H-1,3-benzodiazepine.
What is the SMILES notation for 2-methyl-4-phenyl-4,5-dihydro-1H-1,3-benzodiazepine?
The canonical SMILES for 2-methyl-4-phenyl-4,5-dihydro-1H-1,3-benzodiazepine is CC1=NC(c2ccccc2)Cc2ccccc2N1.
What is the InChIKey of 2-methyl-4-phenyl-4,5-dihydro-1H-1,3-benzodiazepine?
The InChIKey is PYRSCMLYSARZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2/c1-12-17-15-10-6-5-9-14(15)11-16(18-12)13-7-3-2-4-8-13/h2-10,16H,11H2,1H3,(H,17,18).
What are the key properties of 2-methyl-4-phenyl-4,5-dihydro-1H-1,3-benzodiazepine?
2-methyl-4-phenyl-4,5-dihydro-1H-1,3-benzodiazepine has a molecular weight of 236.32 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenyl-4,5-dihydro-1H-1,3-benzodiazepine is sourced from PubChem (CID 12915192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).