4-ethyl-2,3-dihydro-1H-diazepine

C7H12N2 — CID 126668535

IUPAC4-ethyl-2,3-dihydro-1H-diazepine
SMILESCCC1=CC=CNNC1
InChIInChI=1S/C7H12N2/c1-2-7-4-3-5-8-9-6-7/h3-5,8-9H,2,6H2,1H3
InChIKeyPHNHNEIADZGXFM-UHFFFAOYSA-N
MW124.19 g/mol
LogP0.94
Rot. Bonds1

About 4-ethyl-2,3-dihydro-1H-diazepine

4-ethyl-2,3-dihydro-1H-diazepine (PubChem CID 126668535) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 4-ethyl-2,3-dihydro-1H-diazepine.

Molecular Properties

Compound Name4-ethyl-2,3-dihydro-1H-diazepine
PubChem CID126668535
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name4-ethyl-2,3-dihydro-1H-diazepine
SMILESCCC1=CC=CNNC1
InChIInChI=1S/C7H12N2/c1-2-7-4-3-5-8-9-6-7/h3-5,8-9H,2,6H2,1H3
InChIKeyPHNHNEIADZGXFM-UHFFFAOYSA-N
XLogP0.94
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-ethyl-2,3-dihydro-1H-diazepine 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 4-ethyl-2,3-dihydro-1H-diazepine?
The IUPAC name of 4-ethyl-2,3-dihydro-1H-diazepine (CID 126668535) is 4-ethyl-2,3-dihydro-1H-diazepine.
What is the SMILES notation for 4-ethyl-2,3-dihydro-1H-diazepine?
The canonical SMILES for 4-ethyl-2,3-dihydro-1H-diazepine is CCC1=CC=CNNC1.
What is the InChIKey of 4-ethyl-2,3-dihydro-1H-diazepine?
The InChIKey is PHNHNEIADZGXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c1-2-7-4-3-5-8-9-6-7/h3-5,8-9H,2,6H2,1H3.
What are the key properties of 4-ethyl-2,3-dihydro-1H-diazepine?
4-ethyl-2,3-dihydro-1H-diazepine has a molecular weight of 124.19 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,3-dihydro-1H-diazepine is sourced from PubChem (CID 126668535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).