7-bromo-1-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C12H17BrN2 — CID 82247303

IUPAC7-bromo-1-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCN1CCNCc2cc(Br)ccc21
InChIInChI=1S/C12H17BrN2/c1-2-6-15-7-5-14-9-10-8-11(13)3-4-12(10)15/h3-4,8,14H,2,5-7,9H2,1H3
InChIKeyYFTMUQKAQJEQEG-UHFFFAOYSA-N
MW269.19 g/mol
LogP2.77
Rot. Bonds2

About 7-bromo-1-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

7-bromo-1-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 82247303) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is 7-bromo-1-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name7-bromo-1-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID82247303
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Name7-bromo-1-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCN1CCNCc2cc(Br)ccc21
InChIInChI=1S/C12H17BrN2/c1-2-6-15-7-5-14-9-10-8-11(13)3-4-12(10)15/h3-4,8,14H,2,5-7,9H2,1H3
InChIKeyYFTMUQKAQJEQEG-UHFFFAOYSA-N
XLogP2.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-dimethyl-2-(7-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanamine
CID 82243168
7-bromo-1-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82251450
N,N-dimethyl-3-(7-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-amine
CID 82244569
6-bromo-4-butyl-2,3-dihydro-1H-quinoxaline
CID 83515806
7-bromo-4-[2-(1-methylpiperazin-2-yl)ethyl]-2,3-dihydro-1H-quinoxaline
CID 117031142
1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 103815443
2-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylethanamine
CID 117031082
7-bromo-1,2,3,4-tetrahydroisoquinoline
CID 10729255
5-bromo-3-methyl-1-propyl-2,3-dihydroindole
CID 83960311
2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanol;dihydrochloride
CID 22238015
1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101061
1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 81114013

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 7-bromo-1-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 82247303) is 7-bromo-1-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 7-bromo-1-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 7-bromo-1-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCCN1CCNCc2cc(Br)ccc21.
What is the InChIKey of 7-bromo-1-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is YFTMUQKAQJEQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2/c1-2-6-15-7-5-14-9-10-8-11(13)3-4-12(10)15/h3-4,8,14H,2,5-7,9H2,1H3.
What are the key properties of 7-bromo-1-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
7-bromo-1-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 269.19 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 82247303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).