4-ethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine;hydrofluoride

C11H17FN2 — CID 67711334

IUPAC4-ethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine;hydrofluoride
SMILESCCC1CCNc2ccccc2N1.F
InChIInChI=1S/C11H16N2.FH/c1-2-9-7-8-12-10-5-3-4-6-11(10)13-9;/h3-6,9,12-13H,2,7-8H2,1H3;1H
InChIKeyUVMSWOGXLSYZEV-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.85
Rot. Bonds1

About 4-ethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine;hydrofluoride

4-ethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine;hydrofluoride (PubChem CID 67711334) has the molecular formula C11H17FN2 and a molecular weight of 196.27 g/mol. Its IUPAC name is 4-ethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine;hydrofluoride.

Molecular Properties

Compound Name4-ethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine;hydrofluoride
PubChem CID67711334
Molecular FormulaC11H17FN2
Molecular Weight196.27 g/mol
Exact Mass196.14
IUPAC Name4-ethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine;hydrofluoride
SMILESCCC1CCNc2ccccc2N1.F
InChIInChI=1S/C11H16N2.FH/c1-2-9-7-8-12-10-5-3-4-6-11(10)13-9;/h3-6,9,12-13H,2,7-8H2,1H3;1H
InChIKeyUVMSWOGXLSYZEV-UHFFFAOYSA-N
XLogP2.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-ethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 121277645
4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 2771647
4-(ethylsulfonylmethyl)-1,2,3,4-tetrahydroquinoline
CID 115104486
but-1-ene;2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),12,14-triene
CID 122553501
4-(bromomethyl)-1,2,3,4-tetrahydroquinoline
CID 119093179
molecular hydrogen;1,2,3,4-tetrahydroquinoxaline
CID 143824741
1,2,3,4,5,6-hexahydro-1,6-benzodiazocine
CID 2771763
2-ethyl-2,3-dihydro-1H-indol-4-ol
CID 119085836
1,2,3,4-tetrahydroquinolin-4-yl propanoate
CID 70393820
3-[(4R)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl]phenol
CID 40637861
4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 16740807
5,8,21,24,27-pentaoxa-2,11,18,30-tetrazatricyclo[29.4.0.012,17]pentatriaconta-1(35),12,14,16,31,33-hexaene
CID 11283208

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine;hydrofluoride?
The IUPAC name of 4-ethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine;hydrofluoride (CID 67711334) is 4-ethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine;hydrofluoride.
What is the SMILES notation for 4-ethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine;hydrofluoride?
The canonical SMILES for 4-ethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine;hydrofluoride is CCC1CCNc2ccccc2N1.F.
What is the InChIKey of 4-ethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine;hydrofluoride?
The InChIKey is UVMSWOGXLSYZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2.FH/c1-2-9-7-8-12-10-5-3-4-6-11(10)13-9;/h3-6,9,12-13H,2,7-8H2,1H3;1H.
What are the key properties of 4-ethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine;hydrofluoride?
4-ethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine;hydrofluoride has a molecular weight of 196.27 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine;hydrofluoride is sourced from PubChem (CID 67711334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).