1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium

C14H23BrN2+2 — CID 7478090

IUPAC1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium
SMILESCC(C)[NH+]1CC[NH+](Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C14H21BrN2/c1-12(2)17-9-7-16(8-10-17)11-13-3-5-14(15)6-4-13/h3-6,12H,7-11H2,1-2H3/p+2
InChIKeyUGXWZQVYKQSEEC-UHFFFAOYSA-P
MW299.26 g/mol
LogP0.14
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium

1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium (PubChem CID 7478090) has the molecular formula C14H23BrN2+2 and a molecular weight of 299.26 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium
PubChem CID7478090
Molecular FormulaC14H23BrN2+2
Molecular Weight299.26 g/mol
Exact Mass298.10
IUPAC Name1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium
SMILESCC(C)[NH+]1CC[NH+](Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C14H21BrN2/c1-12(2)17-9-7-16(8-10-17)11-13-3-5-14(15)6-4-13/h3-6,12H,7-11H2,1-2H3/p+2
InChIKeyUGXWZQVYKQSEEC-UHFFFAOYSA-P
XLogP0.14
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze 1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 6981564
1-[(2S)-butan-2-yl]-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 6988385
1-[(4-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755067
1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium
CID 4741914
1,4-bis[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 6981095
1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 6988450
1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium
CID 7170016
2,6-dimethoxy-4-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol
CID 4743097
(1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol
CID 7107356
1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4755192
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium
CID 2251504
1-(4-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium
CID 8744789

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium (CID 7478090) is 1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium is CC(C)[NH+]1CC[NH+](Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium?
The InChIKey is UGXWZQVYKQSEEC-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H21BrN2/c1-12(2)17-9-7-16(8-10-17)11-13-3-5-14(15)6-4-13/h3-6,12H,7-11H2,1-2H3/p+2.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium?
1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium has a molecular weight of 299.26 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium is sourced from PubChem (CID 7478090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).