2,2,4-Trimethyl-1,5-benzodiazepine

C12H14N2 — CID 69142392

IUPAC2,2,4-trimethyl-1,5-benzodiazepine
SMILESCC1=CC(N=C2C=CC=CC2=N1)(C)C
InChIInChI=1S/C12H14N2/c1-9-8-12(2,3)14-11-7-5-4-6-10(11)13-9/h4-8H,1-3H3
InChIKeyAEYFLTGXDPUVLV-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.50
Rot. Bonds

About 2,2,4-Trimethyl-1,5-benzodiazepine

2,2,4-Trimethyl-1,5-benzodiazepine (PubChem CID 69142392) has the molecular formula C12H14N2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2,2,4-trimethyl-1,5-benzodiazepine.

Molecular Properties

Compound Name2,2,4-Trimethyl-1,5-benzodiazepine
PubChem CID69142392
Molecular FormulaC12H14N2
Molecular Weight186.25 g/mol
Exact Mass186.12
IUPAC Name2,2,4-trimethyl-1,5-benzodiazepine
SMILESCC1=CC(N=C2C=CC=CC2=N1)(C)C
InChIInChI=1S/C12H14N2/c1-9-8-12(2,3)14-11-7-5-4-6-10(11)13-9/h4-8H,1-3H3
InChIKeyAEYFLTGXDPUVLV-UHFFFAOYSA-N
XLogP1.50
TPSA24.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity404

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 59760795
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Frequently Asked Questions

What is the IUPAC name of 2,2,4-Trimethyl-1,5-benzodiazepine?
The IUPAC name of 2,2,4-Trimethyl-1,5-benzodiazepine (CID 69142392) is 2,2,4-trimethyl-1,5-benzodiazepine.
What is the SMILES notation for 2,2,4-Trimethyl-1,5-benzodiazepine?
The canonical SMILES for 2,2,4-Trimethyl-1,5-benzodiazepine is CC1=CC(N=C2C=CC=CC2=N1)(C)C.
What is the InChIKey of 2,2,4-Trimethyl-1,5-benzodiazepine?
The InChIKey is AEYFLTGXDPUVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-9-8-12(2,3)14-11-7-5-4-6-10(11)13-9/h4-8H,1-3H3.
What are the key properties of 2,2,4-Trimethyl-1,5-benzodiazepine?
2,2,4-Trimethyl-1,5-benzodiazepine has a molecular weight of 186.25 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-Trimethyl-1,5-benzodiazepine is sourced from PubChem (CID 69142392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).