1-ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine

C11H16N2 — CID 70003260

IUPAC1-ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine
SMILESCCN1NCCC=C2C=CCC=C21
InChIInChI=1S/C11H16N2/c1-2-13-11-8-4-3-6-10(11)7-5-9-12-13/h3,6-8,12H,2,4-5,9H2,1H3
InChIKeyPHEYBRATYGIHJO-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.99
Rot. Bonds1

About 1-ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine

1-ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine (PubChem CID 70003260) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine.

Molecular Properties

Compound Name1-ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine
PubChem CID70003260
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name1-ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine
SMILESCCN1NCCC=C2C=CCC=C21
InChIInChI=1S/C11H16N2/c1-2-13-11-8-4-3-6-10(11)7-5-9-12-13/h3,6-8,12H,2,4-5,9H2,1H3
InChIKeyPHEYBRATYGIHJO-UHFFFAOYSA-N
XLogP1.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine?
The IUPAC name of 1-ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine (CID 70003260) is 1-ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine.
What is the SMILES notation for 1-ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine?
The canonical SMILES for 1-ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine is CCN1NCCC=C2C=CCC=C21.
What is the InChIKey of 1-ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine?
The InChIKey is PHEYBRATYGIHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-13-11-8-4-3-6-10(11)7-5-9-12-13/h3,6-8,12H,2,4-5,9H2,1H3.
What are the key properties of 1-ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine?
1-ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine has a molecular weight of 176.26 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine is sourced from PubChem (CID 70003260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).