2-(4-benzylpiperazin-1-yl)-5-bromoaniline

C17H20BrN3 — CID 11544746

IUPAC2-(4-benzylpiperazin-1-yl)-5-bromoaniline
SMILESNc1cc(Br)ccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H20BrN3/c18-15-6-7-17(16(19)12-15)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,19H2
InChIKeyMFLHASFLNULCAW-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.35
Rot. Bonds3

About 2-(4-benzylpiperazin-1-yl)-5-bromoaniline

2-(4-benzylpiperazin-1-yl)-5-bromoaniline (PubChem CID 11544746) has the molecular formula C17H20BrN3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-bromoaniline.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-5-bromoaniline
PubChem CID11544746
Molecular FormulaC17H20BrN3
Molecular Weight346.27 g/mol
Exact Mass345.08
IUPAC Name2-(4-benzylpiperazin-1-yl)-5-bromoaniline
SMILESNc1cc(Br)ccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H20BrN3/c18-15-6-7-17(16(19)12-15)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,19H2
InChIKeyMFLHASFLNULCAW-UHFFFAOYSA-N
XLogP3.35
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-(4-bromo-2-fluorophenyl)piperazine
CID 130302892
2-(4-benzylpiperazin-1-yl)-5-bromophenol
CID 46737219
1-[2-(4-benzylpiperazin-1-yl)-4-bromophenyl]butan-2-amine
CID 113233595
5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 62969105
4-(4-benzylpiperazin-1-yl)-5-bromopyridin-2-amine
CID 130949923
5-bromo-2-(4-pentylpiperazin-1-yl)aniline
CID 117013663
5-bromo-2-[4-(2-methoxyethyl)piperazin-1-yl]aniline
CID 117013659
3-amino-4-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)benzamide
CID 100633265
4-(4-benzylpiperazin-1-yl)-6-chloro-2,3-dimethylaniline
CID 91672004
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]phenol
CID 8529069
5-(4-benzylpiperazin-1-yl)-4-methylpyridin-2-amine
CID 83970332

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-bromoaniline?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-bromoaniline (CID 11544746) is 2-(4-benzylpiperazin-1-yl)-5-bromoaniline.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-bromoaniline?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-bromoaniline is Nc1cc(Br)ccc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-bromoaniline?
The InChIKey is MFLHASFLNULCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3/c18-15-6-7-17(16(19)12-15)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,19H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-bromoaniline?
2-(4-benzylpiperazin-1-yl)-5-bromoaniline has a molecular weight of 346.27 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-5-bromoaniline is sourced from PubChem (CID 11544746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).