2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C15H21BrN2 — CID 79939752

IUPAC2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1cc(Br)ccc1N1CCCN2CCCC2C1
InChIInChI=1S/C15H21BrN2/c1-12-10-13(16)5-6-15(12)18-9-3-8-17-7-2-4-14(17)11-18/h5-6,10,14H,2-4,7-9,11H2,1H3
InChIKeyLKJYZMAKQHSBGS-UHFFFAOYSA-N
MW309.25 g/mol
LogP3.43
Rot. Bonds1

About 2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 79939752) has the molecular formula C15H21BrN2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID79939752
Molecular FormulaC15H21BrN2
Molecular Weight309.25 g/mol
Exact Mass308.09
IUPAC Name2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1cc(Br)ccc1N1CCCN2CCCC2C1
InChIInChI=1S/C15H21BrN2/c1-12-10-13(16)5-6-15(12)18-9-3-8-17-7-2-4-14(17)11-18/h5-6,10,14H,2-4,7-9,11H2,1H3
InChIKeyLKJYZMAKQHSBGS-UHFFFAOYSA-N
XLogP3.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromoaniline
CID 63150572
2-(4-methoxy-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939793
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone
CID 82967298
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine
CID 114889665
2-(2,4-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930616
2-(2-chloro-4-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79938997
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-bromobenzaldehyde
CID 63150716
1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid
CID 117008239
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-bromophenyl]methanamine
CID 63150594
1-(4-bromo-2-methylphenyl)piperidine
CID 66800775
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid
CID 114895895
2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79930343

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 79939752) is 2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is Cc1cc(Br)ccc1N1CCCN2CCCC2C1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is LKJYZMAKQHSBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2/c1-12-10-13(16)5-6-15(12)18-9-3-8-17-7-2-4-14(17)11-18/h5-6,10,14H,2-4,7-9,11H2,1H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 309.25 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 79939752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).