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

C11H16N2 — CID 80503717

IUPAC3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
SMILESCC1(C)CNc2ccccc2NC1
InChIInChI=1S/C11H16N2/c1-11(2)7-12-9-5-3-4-6-10(9)13-8-11/h3-6,12-13H,7-8H2,1-2H3
InChIKeyAGVGAAJKMNVTLM-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.55
Rot. Bonds

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

3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine (PubChem CID 80503717) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
PubChem CID80503717
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
SMILESCC1(C)CNc2ccccc2NC1
InChIInChI=1S/C11H16N2/c1-11(2)7-12-9-5-3-4-6-10(9)13-8-11/h3-6,12-13H,7-8H2,1-2H3
InChIKeyAGVGAAJKMNVTLM-UHFFFAOYSA-N
XLogP2.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine (CID 80503717) is 3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine is CC1(C)CNc2ccccc2NC1.
What is the InChIKey of 3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine?
The InChIKey is AGVGAAJKMNVTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-11(2)7-12-9-5-3-4-6-10(9)13-8-11/h3-6,12-13H,7-8H2,1-2H3.
What are the key properties of 3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine?
3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine has a molecular weight of 176.26 g/mol, XLogP of 2.55, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 80503717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).