2,4,8-Trimethyl-1H-benzo[b][1,4]diazepine

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Basic information

CAS: 117566-70-8
Standard SMILES: CC1=CC(C)=Nc2ccc(C)cc2N1
InChIKey: LXMSTGIQNNQRRN-UHFFFAOYSA-N
Molecular formula: C12H14N2
Average molar mass: 186.25 g/mol
Monoisotopic mass: 186.11569846

Names & identifiers

Preferred name: 2,4,8-Trimethyl-1H-benzo[b][1,4]diazepine
IUPAC: 2,4,8-trimethyl-1H-1,5-benzodiazepine

Names & synonyms

2,4,8-trimethyl-1H-1,5-benzodiazepine2,4,8-Trimethyl-1H-benzo[b][1,4]diazepine117566-70-8NSC6810711H-1,5-Benzodiazepine, 2,4,7-trimethyl-MLS000029713CHEMBL1346151DTXSID80331389HMS1608I08HMS2156J17HMS3313G12AKOS000361357

Show more names

SMR0000087322,4,8-trimethyl-1H-benzo[b]1,4-diazepineEU-0001498ST50337045AG-690/34652055SR-01000400131SR-01000400131-1

Database identifiers

CAS: 117566-70-8
PubChem CID: 438865
DTXSID: DTXSID80331389
ChEMBL: CHEMBL1346151

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 24.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 278

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Compound notes

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