5-(4-bromo-2-methylphenyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine

C16H17BrN2 — CID 117015822

IUPAC5-(4-bromo-2-methylphenyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCc1cc(Br)ccc1N1CCCNc2ccccc21
InChIInChI=1S/C16H17BrN2/c1-12-11-13(17)7-8-15(12)19-10-4-9-18-14-5-2-3-6-16(14)19/h2-3,5-8,11,18H,4,9-10H2,1H3
InChIKeyIIUTYFFEOZDOJI-UHFFFAOYSA-N
MW317.23 g/mol
LogP4.71
Rot. Bonds1

About 5-(4-bromo-2-methylphenyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine

5-(4-bromo-2-methylphenyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine (PubChem CID 117015822) has the molecular formula C16H17BrN2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 5-(4-bromo-2-methylphenyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name5-(4-bromo-2-methylphenyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine
PubChem CID117015822
Molecular FormulaC16H17BrN2
Molecular Weight317.23 g/mol
Exact Mass316.06
IUPAC Name5-(4-bromo-2-methylphenyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCc1cc(Br)ccc1N1CCCNc2ccccc21
InChIInChI=1S/C16H17BrN2/c1-12-11-13(17)7-8-15(12)19-10-4-9-18-14-5-2-3-6-16(14)19/h2-3,5-8,11,18H,4,9-10H2,1H3
InChIKeyIIUTYFFEOZDOJI-UHFFFAOYSA-N
XLogP4.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromo-2-methylphenyl)-2,3-dihydro-1H-quinoxaline
CID 117006770
6-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-1,6-benzodiazocine
CID 117015772
4-(2-bromophenyl)-2,3-dihydro-1H-quinoxaline
CID 117006767
7-bromo-4-(2,5-dimethylphenyl)-2,3-dihydro-1H-quinoxaline
CID 117006931
1-(4-bromo-2-methylphenyl)piperazine-2,3-dione
CID 117026260
7-bromo-4-(3-methylphenyl)-2,3-dihydro-1H-quinoxaline
CID 117006928
(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311188
1-(4-bromo-2-methylphenyl)piperidine
CID 66800775
2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 115311228
5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311446
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604852

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-methylphenyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 5-(4-bromo-2-methylphenyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine (CID 117015822) is 5-(4-bromo-2-methylphenyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 5-(4-bromo-2-methylphenyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 5-(4-bromo-2-methylphenyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine is Cc1cc(Br)ccc1N1CCCNc2ccccc21.
What is the InChIKey of 5-(4-bromo-2-methylphenyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The InChIKey is IIUTYFFEOZDOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2/c1-12-11-13(17)7-8-15(12)19-10-4-9-18-14-5-2-3-6-16(14)19/h2-3,5-8,11,18H,4,9-10H2,1H3.
What are the key properties of 5-(4-bromo-2-methylphenyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine?
5-(4-bromo-2-methylphenyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine has a molecular weight of 317.23 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-methylphenyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 117015822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).