4-methyl-1,2,3,5,7,8,9,9a-octahydro-1,4-benzodiazepine

C10H18N2 — CID 19908224

IUPAC4-methyl-1,2,3,5,7,8,9,9a-octahydro-1,4-benzodiazepine
SMILESCN1CCNC2CCCC=C2C1
InChIInChI=1S/C10H18N2/c1-12-7-6-11-10-5-3-2-4-9(10)8-12/h4,10-11H,2-3,5-8H2,1H3
InChIKeyVUVMPVLCOLYGCW-UHFFFAOYSA-N
MW166.27 g/mol
LogP1.00
Rot. Bonds

About 4-methyl-1,2,3,5,7,8,9,9a-octahydro-1,4-benzodiazepine

4-methyl-1,2,3,5,7,8,9,9a-octahydro-1,4-benzodiazepine (PubChem CID 19908224) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 4-methyl-1,2,3,5,7,8,9,9a-octahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name4-methyl-1,2,3,5,7,8,9,9a-octahydro-1,4-benzodiazepine
PubChem CID19908224
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name4-methyl-1,2,3,5,7,8,9,9a-octahydro-1,4-benzodiazepine
SMILESCN1CCNC2CCCC=C2C1
InChIInChI=1S/C10H18N2/c1-12-7-6-11-10-5-3-2-4-9(10)8-12/h4,10-11H,2-3,5-8H2,1H3
InChIKeyVUVMPVLCOLYGCW-UHFFFAOYSA-N
XLogP1.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,2,3,5,7,8,9,9a-octahydro-1,4-benzodiazepine?
The IUPAC name of 4-methyl-1,2,3,5,7,8,9,9a-octahydro-1,4-benzodiazepine (CID 19908224) is 4-methyl-1,2,3,5,7,8,9,9a-octahydro-1,4-benzodiazepine.
What is the SMILES notation for 4-methyl-1,2,3,5,7,8,9,9a-octahydro-1,4-benzodiazepine?
The canonical SMILES for 4-methyl-1,2,3,5,7,8,9,9a-octahydro-1,4-benzodiazepine is CN1CCNC2CCCC=C2C1.
What is the InChIKey of 4-methyl-1,2,3,5,7,8,9,9a-octahydro-1,4-benzodiazepine?
The InChIKey is VUVMPVLCOLYGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-12-7-6-11-10-5-3-2-4-9(10)8-12/h4,10-11H,2-3,5-8H2,1H3.
What are the key properties of 4-methyl-1,2,3,5,7,8,9,9a-octahydro-1,4-benzodiazepine?
4-methyl-1,2,3,5,7,8,9,9a-octahydro-1,4-benzodiazepine has a molecular weight of 166.27 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,2,3,5,7,8,9,9a-octahydro-1,4-benzodiazepine is sourced from PubChem (CID 19908224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).