1,3-dimethyl-2,3,4,5,5a,6,7,8-octahydro-1,2-benzodiazepine

C11H20N2 — CID 174338503

IUPAC1,3-dimethyl-2,3,4,5,5a,6,7,8-octahydro-1,2-benzodiazepine
SMILESCC1CCC2CCCC=C2N(C)N1
InChIInChI=1S/C11H20N2/c1-9-7-8-10-5-3-4-6-11(10)13(2)12-9/h6,9-10,12H,3-5,7-8H2,1-2H3
InChIKeyUFAMFYAZIRAZRU-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.29
Rot. Bonds

About 1,3-dimethyl-2,3,4,5,5a,6,7,8-octahydro-1,2-benzodiazepine

1,3-dimethyl-2,3,4,5,5a,6,7,8-octahydro-1,2-benzodiazepine (PubChem CID 174338503) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 1,3-dimethyl-2,3,4,5,5a,6,7,8-octahydro-1,2-benzodiazepine.

Molecular Properties

Compound Name1,3-dimethyl-2,3,4,5,5a,6,7,8-octahydro-1,2-benzodiazepine
PubChem CID174338503
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name1,3-dimethyl-2,3,4,5,5a,6,7,8-octahydro-1,2-benzodiazepine
SMILESCC1CCC2CCCC=C2N(C)N1
InChIInChI=1S/C11H20N2/c1-9-7-8-10-5-3-4-6-11(10)13(2)12-9/h6,9-10,12H,3-5,7-8H2,1-2H3
InChIKeyUFAMFYAZIRAZRU-UHFFFAOYSA-N
XLogP2.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,3-dimethyl-2,3,4,5,5a,6,7,8-octahydro-1,2-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 1,3-dimethyl-2,3,4,5,5a,6,7,8-octahydro-1,2-benzodiazepine?
The IUPAC name of 1,3-dimethyl-2,3,4,5,5a,6,7,8-octahydro-1,2-benzodiazepine (CID 174338503) is 1,3-dimethyl-2,3,4,5,5a,6,7,8-octahydro-1,2-benzodiazepine.
What is the SMILES notation for 1,3-dimethyl-2,3,4,5,5a,6,7,8-octahydro-1,2-benzodiazepine?
The canonical SMILES for 1,3-dimethyl-2,3,4,5,5a,6,7,8-octahydro-1,2-benzodiazepine is CC1CCC2CCCC=C2N(C)N1.
What is the InChIKey of 1,3-dimethyl-2,3,4,5,5a,6,7,8-octahydro-1,2-benzodiazepine?
The InChIKey is UFAMFYAZIRAZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-9-7-8-10-5-3-4-6-11(10)13(2)12-9/h6,9-10,12H,3-5,7-8H2,1-2H3.
What are the key properties of 1,3-dimethyl-2,3,4,5,5a,6,7,8-octahydro-1,2-benzodiazepine?
1,3-dimethyl-2,3,4,5,5a,6,7,8-octahydro-1,2-benzodiazepine has a molecular weight of 180.29 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,3,4,5,5a,6,7,8-octahydro-1,2-benzodiazepine is sourced from PubChem (CID 174338503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).