7-bromo-1-butan-2-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C14H21BrN2 — CID 82251867

IUPAC7-bromo-1-butan-2-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCC(C)N1CC(C)NCc2cc(Br)ccc21
InChIInChI=1S/C14H21BrN2/c1-4-11(3)17-9-10(2)16-8-12-7-13(15)5-6-14(12)17/h5-7,10-11,16H,4,8-9H2,1-3H3
InChIKeyIGVNEENLXAPAGG-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.55
Rot. Bonds2

About 7-bromo-1-butan-2-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

7-bromo-1-butan-2-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 82251867) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 7-bromo-1-butan-2-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name7-bromo-1-butan-2-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID82251867
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name7-bromo-1-butan-2-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCC(C)N1CC(C)NCc2cc(Br)ccc21
InChIInChI=1S/C14H21BrN2/c1-4-11(3)17-9-10(2)16-8-12-7-13(15)5-6-14(12)17/h5-7,10-11,16H,4,8-9H2,1-3H3
InChIKeyIGVNEENLXAPAGG-UHFFFAOYSA-N
XLogP3.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-3-methyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82249511
1-ethyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82241399
(3S)-6-bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 155921000
1-(2,4-dibromophenyl)-5-methyl-2-propan-2-ylpiperazine
CID 64937159
2-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid
CID 117201245
3-butan-2-yl-1-(2,4-dibromophenyl)piperazine
CID 64924362
1-ethyl-8-methoxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82242175
3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107888762
1-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)propan-2-amine
CID 117201212
1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine
CID 64924314
5-butan-2-yl-1-(2,5-dibromophenyl)-2-methylpiperazine
CID 64939257
1-pentan-2-yl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107888758

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-butan-2-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 7-bromo-1-butan-2-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 82251867) is 7-bromo-1-butan-2-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 7-bromo-1-butan-2-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 7-bromo-1-butan-2-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCC(C)N1CC(C)NCc2cc(Br)ccc21.
What is the InChIKey of 7-bromo-1-butan-2-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is IGVNEENLXAPAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-4-11(3)17-9-10(2)16-8-12-7-13(15)5-6-14(12)17/h5-7,10-11,16H,4,8-9H2,1-3H3.
What are the key properties of 7-bromo-1-butan-2-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
7-bromo-1-butan-2-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 297.24 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-butan-2-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 82251867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).