2-[4-(2-bromophenyl)piperazin-1-yl]aniline

C16H18BrN3 — CID 117013639

IUPAC2-[4-(2-bromophenyl)piperazin-1-yl]aniline
SMILESNc1ccccc1N1CCN(c2ccccc2Br)CC1
InChIInChI=1S/C16H18BrN3/c17-13-5-1-3-7-15(13)19-9-11-20(12-10-19)16-8-4-2-6-14(16)18/h1-8H,9-12,18H2
InChIKeyGXRGYUUYVXJYTN-UHFFFAOYSA-N
MW332.25 g/mol
LogP3.36
Rot. Bonds2

About 2-[4-(2-bromophenyl)piperazin-1-yl]aniline

2-[4-(2-bromophenyl)piperazin-1-yl]aniline (PubChem CID 117013639) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 2-[4-(2-bromophenyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name2-[4-(2-bromophenyl)piperazin-1-yl]aniline
PubChem CID117013639
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name2-[4-(2-bromophenyl)piperazin-1-yl]aniline
SMILESNc1ccccc1N1CCN(c2ccccc2Br)CC1
InChIInChI=1S/C16H18BrN3/c17-13-5-1-3-7-15(13)19-9-11-20(12-10-19)16-8-4-2-6-14(16)18/h1-8H,9-12,18H2
InChIKeyGXRGYUUYVXJYTN-UHFFFAOYSA-N
XLogP3.36
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromophenyl)piperazin-1-yl]aniline?
The IUPAC name of 2-[4-(2-bromophenyl)piperazin-1-yl]aniline (CID 117013639) is 2-[4-(2-bromophenyl)piperazin-1-yl]aniline.
What is the SMILES notation for 2-[4-(2-bromophenyl)piperazin-1-yl]aniline?
The canonical SMILES for 2-[4-(2-bromophenyl)piperazin-1-yl]aniline is Nc1ccccc1N1CCN(c2ccccc2Br)CC1.
What is the InChIKey of 2-[4-(2-bromophenyl)piperazin-1-yl]aniline?
The InChIKey is GXRGYUUYVXJYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3/c17-13-5-1-3-7-15(13)19-9-11-20(12-10-19)16-8-4-2-6-14(16)18/h1-8H,9-12,18H2.
What are the key properties of 2-[4-(2-bromophenyl)piperazin-1-yl]aniline?
2-[4-(2-bromophenyl)piperazin-1-yl]aniline has a molecular weight of 332.25 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromophenyl)piperazin-1-yl]aniline is sourced from PubChem (CID 117013639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).