3-ethyl-6-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

C12H18N2 — CID 115554343

IUPAC3-ethyl-6-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESCCC1CNc2cccc(C)c2NC1
InChIInChI=1S/C12H18N2/c1-3-10-7-13-11-6-4-5-9(2)12(11)14-8-10/h4-6,10,13-14H,3,7-8H2,1-2H3
InChIKeyUPPGLPIAULURAR-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.86
Rot. Bonds1

About 3-ethyl-6-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

3-ethyl-6-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (PubChem CID 115554343) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 3-ethyl-6-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name3-ethyl-6-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
PubChem CID115554343
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name3-ethyl-6-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESCCC1CNc2cccc(C)c2NC1
InChIInChI=1S/C12H18N2/c1-3-10-7-13-11-6-4-5-9(2)12(11)14-8-10/h4-6,10,13-14H,3,7-8H2,1-2H3
InChIKeyUPPGLPIAULURAR-UHFFFAOYSA-N
XLogP2.86
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(8-methyl-1,2,3,4-tetrahydroquinolin-3-yl)methanamine
CID 82410725
6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115554372
(2S)-8-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 94975883
(7-methyl-2,3-dihydro-1H-indol-3-yl)methanol
CID 82277392
(3S)-3,8-dimethyl-1,2,3,4-tetrahydroquinoline
CID 42079847
(8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol
CID 83816817
2,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 79001888
6-bromo-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 115098315
7-methyl-3-nonyl-2,3-dihydro-1H-indole
CID 106986257
7-methyl-3-(2-methylpropyl)-2,3-dihydro-1H-indole
CID 106986370
8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 79017783
2,8-dimethyl-3,4-dihydro-2H-1,4-benzothiazine
CID 114827412

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The IUPAC name of 3-ethyl-6-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (CID 115554343) is 3-ethyl-6-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 3-ethyl-6-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The canonical SMILES for 3-ethyl-6-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is CCC1CNc2cccc(C)c2NC1.
What is the InChIKey of 3-ethyl-6-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The InChIKey is UPPGLPIAULURAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-3-10-7-13-11-6-4-5-9(2)12(11)14-8-10/h4-6,10,13-14H,3,7-8H2,1-2H3.
What are the key properties of 3-ethyl-6-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
3-ethyl-6-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine has a molecular weight of 190.29 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 115554343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).