1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium

C13H21BrN2+2 — CID 6939911

IUPAC1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium
SMILESC[NH+]1CCC[NH+](Cc2cccc(Br)c2)CC1
InChIInChI=1S/C13H19BrN2/c1-15-6-3-7-16(9-8-15)11-12-4-2-5-13(14)10-12/h2,4-5,10H,3,6-9,11H2,1H3/p+2
InChIKeyXUIRKBKKWOVRIJ-UHFFFAOYSA-P
MW285.23 g/mol
LogP-0.25
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium

1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium (PubChem CID 6939911) has the molecular formula C13H21BrN2+2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium
PubChem CID6939911
Molecular FormulaC13H21BrN2+2
Molecular Weight285.23 g/mol
Exact Mass284.09
IUPAC Name1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium
SMILESC[NH+]1CCC[NH+](Cc2cccc(Br)c2)CC1
InChIInChI=1S/C13H19BrN2/c1-15-6-3-7-16(9-8-15)11-12-4-2-5-13(14)10-12/h2,4-5,10H,3,6-9,11H2,1H3/p+2
InChIKeyXUIRKBKKWOVRIJ-UHFFFAOYSA-P
XLogP-0.25
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755004
1-[(3-bromophenyl)methyl]-4-[(1S,2R)-2-methylcyclohexyl]piperazine-1,4-diium
CID 6988447
1-[(3-bromophenyl)methyl]-4-[(1R,2S)-2-methylcyclohexyl]piperazine-1,4-diium
CID 6988448
1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7439611
1-[(3-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
CID 6982042
4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol
CID 7028467
1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6968377
[4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 4742822
1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4755192
1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2581089
1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium
CID 7439362
1-bromo-3-ethylbenzene;ethane
CID 143778556

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium (CID 6939911) is 1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium is C[NH+]1CCC[NH+](Cc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium?
The InChIKey is XUIRKBKKWOVRIJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H19BrN2/c1-15-6-3-7-16(9-8-15)11-12-4-2-5-13(14)10-12/h2,4-5,10H,3,6-9,11H2,1H3/p+2.
What are the key properties of 1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium?
1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium has a molecular weight of 285.23 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium is sourced from PubChem (CID 6939911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).