3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

C10H14N2 — CID 5324237

IUPAC3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESCC1CNc2ccccc2NC1
InChIInChI=1S/C10H14N2/c1-8-6-11-9-4-2-3-5-10(9)12-7-8/h2-5,8,11-12H,6-7H2,1H3
InChIKeyBGDQHQHPELLNKQ-UHFFFAOYSA-N
MW162.24 g/mol
LogP2.16
Rot. Bonds

About 3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (PubChem CID 5324237) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
PubChem CID5324237
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESCC1CNc2ccccc2NC1
InChIInChI=1S/C10H14N2/c1-8-6-11-9-4-2-3-5-10(9)12-7-8/h2-5,8,11-12H,6-7H2,1H3
InChIKeyBGDQHQHPELLNKQ-UHFFFAOYSA-N
XLogP2.16
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.16
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-methyl-2,3,4,5-tetrahydro-1H-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-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The IUPAC name of 3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (CID 5324237) is 3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The canonical SMILES for 3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is CC1CNc2ccccc2NC1.
What is the InChIKey of 3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The InChIKey is BGDQHQHPELLNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2/c1-8-6-11-9-4-2-3-5-10(9)12-7-8/h2-5,8,11-12H,6-7H2,1H3.
What are the key properties of 3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine has a molecular weight of 162.24 g/mol, XLogP of 2.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 5324237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).