4,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine

C11H16N2 — CID 91390811

IUPAC4,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCc1cccc2c1CN(C)CCN2
InChIInChI=1S/C11H16N2/c1-9-4-3-5-11-10(9)8-13(2)7-6-12-11/h3-5,12H,6-8H2,1-2H3
InChIKeyXNRKHPAGPFVTII-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.85
Rot. Bonds

About 4,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine

4,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine (PubChem CID 91390811) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 4,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name4,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
PubChem CID91390811
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name4,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCc1cccc2c1CN(C)CCN2
InChIInChI=1S/C11H16N2/c1-9-4-3-5-11-10(9)8-13(2)7-6-12-11/h3-5,12H,6-8H2,1-2H3
InChIKeyXNRKHPAGPFVTII-UHFFFAOYSA-N
XLogP1.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 4,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine (CID 91390811) is 4,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 4,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 4,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine is Cc1cccc2c1CN(C)CCN2.
What is the InChIKey of 4,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is XNRKHPAGPFVTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-9-4-3-5-11-10(9)8-13(2)7-6-12-11/h3-5,12H,6-8H2,1-2H3.
What are the key properties of 4,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
4,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 176.26 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 91390811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).