5-bromo-2-(4-pentylpiperazin-1-yl)aniline

C15H24BrN3 — CID 117013663

IUPAC5-bromo-2-(4-pentylpiperazin-1-yl)aniline
SMILESCCCCCN1CCN(c2ccc(Br)cc2N)CC1
InChIInChI=1S/C15H24BrN3/c1-2-3-4-7-18-8-10-19(11-9-18)15-6-5-13(16)12-14(15)17/h5-6,12H,2-4,7-11,17H2,1H3
InChIKeyWVCRIDLYONPSAT-UHFFFAOYSA-N
MW326.28 g/mol
LogP3.34
Rot. Bonds5

About 5-bromo-2-(4-pentylpiperazin-1-yl)aniline

5-bromo-2-(4-pentylpiperazin-1-yl)aniline (PubChem CID 117013663) has the molecular formula C15H24BrN3 and a molecular weight of 326.28 g/mol. Its IUPAC name is 5-bromo-2-(4-pentylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name5-bromo-2-(4-pentylpiperazin-1-yl)aniline
PubChem CID117013663
Molecular FormulaC15H24BrN3
Molecular Weight326.28 g/mol
Exact Mass325.12
IUPAC Name5-bromo-2-(4-pentylpiperazin-1-yl)aniline
SMILESCCCCCN1CCN(c2ccc(Br)cc2N)CC1
InChIInChI=1S/C15H24BrN3/c1-2-3-4-7-18-8-10-19(11-9-18)15-6-5-13(16)12-14(15)17/h5-6,12H,2-4,7-11,17H2,1H3
InChIKeyWVCRIDLYONPSAT-UHFFFAOYSA-N
XLogP3.34
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-pentylpiperazin-1-yl)aniline?
The IUPAC name of 5-bromo-2-(4-pentylpiperazin-1-yl)aniline (CID 117013663) is 5-bromo-2-(4-pentylpiperazin-1-yl)aniline.
What is the SMILES notation for 5-bromo-2-(4-pentylpiperazin-1-yl)aniline?
The canonical SMILES for 5-bromo-2-(4-pentylpiperazin-1-yl)aniline is CCCCCN1CCN(c2ccc(Br)cc2N)CC1.
What is the InChIKey of 5-bromo-2-(4-pentylpiperazin-1-yl)aniline?
The InChIKey is WVCRIDLYONPSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3/c1-2-3-4-7-18-8-10-19(11-9-18)15-6-5-13(16)12-14(15)17/h5-6,12H,2-4,7-11,17H2,1H3.
What are the key properties of 5-bromo-2-(4-pentylpiperazin-1-yl)aniline?
5-bromo-2-(4-pentylpiperazin-1-yl)aniline has a molecular weight of 326.28 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-pentylpiperazin-1-yl)aniline is sourced from PubChem (CID 117013663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).