1-ethyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C13H20N2 — CID 82241399

IUPAC1-ethyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCN1CC(C)NCc2cc(C)ccc21
InChIInChI=1S/C13H20N2/c1-4-15-9-11(3)14-8-12-7-10(2)5-6-13(12)15/h5-7,11,14H,4,8-9H2,1-3H3
InChIKeyNAXZHUNGOCIAPE-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.31
Rot. Bonds1

About 1-ethyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-ethyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 82241399) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 1-ethyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-ethyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID82241399
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name1-ethyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCN1CC(C)NCc2cc(C)ccc21
InChIInChI=1S/C13H20N2/c1-4-15-9-11(3)14-8-12-7-10(2)5-6-13(12)15/h5-7,11,14H,4,8-9H2,1-3H3
InChIKeyNAXZHUNGOCIAPE-UHFFFAOYSA-N
XLogP2.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,7-dimethyl-1-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82249082
3-(3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-N,N-dimethylpropan-1-amine
CID 82246275
3,7-dimethyl-1-(2-phenoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82251727
1-ethyl-8-methoxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82242175
1-cyclohexyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82245752
ethane;1-ethyl-6-methyl-3,4-dihydro-2H-quinoline
CID 143643901
1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106733427
7-bromo-1-butan-2-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82251867
6-ethyl-8-methyl-3,4,4a,5-tetrahydro-2H-pyrazino[1,2-a]quinoxalin-1-one
CID 84631970
3-[[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methyl]phenol
CID 129372924
1-[(4-chlorophenyl)methyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79015066
3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82245846

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-ethyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 82241399) is 1-ethyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-ethyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-ethyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCN1CC(C)NCc2cc(C)ccc21.
What is the InChIKey of 1-ethyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is NAXZHUNGOCIAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-4-15-9-11(3)14-8-12-7-10(2)5-6-13(12)15/h5-7,11,14H,4,8-9H2,1-3H3.
What are the key properties of 1-ethyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-ethyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 204.32 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 82241399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).