2-[4-(2-aminoethyl)piperazin-1-yl]-4-bromo-5-fluoro-N-methylaniline

C13H20BrFN4 — CID 71142182

IUPAC2-[4-(2-aminoethyl)piperazin-1-yl]-4-bromo-5-fluoro-N-methylaniline
SMILESCNc1cc(F)c(Br)cc1N1CCN(CCN)CC1
InChIInChI=1S/C13H20BrFN4/c1-17-12-9-11(15)10(14)8-13(12)19-6-4-18(3-2-16)5-7-19/h8-9,17H,2-7,16H2,1H3
InChIKeyJSGADBIMHMTUAP-UHFFFAOYSA-N
MW331.23 g/mol
LogP1.71
Rot. Bonds4

About 2-[4-(2-aminoethyl)piperazin-1-yl]-4-bromo-5-fluoro-N-methylaniline

2-[4-(2-aminoethyl)piperazin-1-yl]-4-bromo-5-fluoro-N-methylaniline (PubChem CID 71142182) has the molecular formula C13H20BrFN4 and a molecular weight of 331.23 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)piperazin-1-yl]-4-bromo-5-fluoro-N-methylaniline.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)piperazin-1-yl]-4-bromo-5-fluoro-N-methylaniline
PubChem CID71142182
Molecular FormulaC13H20BrFN4
Molecular Weight331.23 g/mol
Exact Mass330.09
IUPAC Name2-[4-(2-aminoethyl)piperazin-1-yl]-4-bromo-5-fluoro-N-methylaniline
SMILESCNc1cc(F)c(Br)cc1N1CCN(CCN)CC1
InChIInChI=1S/C13H20BrFN4/c1-17-12-9-11(15)10(14)8-13(12)19-6-4-18(3-2-16)5-7-19/h8-9,17H,2-7,16H2,1H3
InChIKeyJSGADBIMHMTUAP-UHFFFAOYSA-N
XLogP1.71
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)piperazin-1-yl]-4-bromo-5-fluoro-N-methylaniline?
The IUPAC name of 2-[4-(2-aminoethyl)piperazin-1-yl]-4-bromo-5-fluoro-N-methylaniline (CID 71142182) is 2-[4-(2-aminoethyl)piperazin-1-yl]-4-bromo-5-fluoro-N-methylaniline.
What is the SMILES notation for 2-[4-(2-aminoethyl)piperazin-1-yl]-4-bromo-5-fluoro-N-methylaniline?
The canonical SMILES for 2-[4-(2-aminoethyl)piperazin-1-yl]-4-bromo-5-fluoro-N-methylaniline is CNc1cc(F)c(Br)cc1N1CCN(CCN)CC1.
What is the InChIKey of 2-[4-(2-aminoethyl)piperazin-1-yl]-4-bromo-5-fluoro-N-methylaniline?
The InChIKey is JSGADBIMHMTUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN4/c1-17-12-9-11(15)10(14)8-13(12)19-6-4-18(3-2-16)5-7-19/h8-9,17H,2-7,16H2,1H3.
What are the key properties of 2-[4-(2-aminoethyl)piperazin-1-yl]-4-bromo-5-fluoro-N-methylaniline?
2-[4-(2-aminoethyl)piperazin-1-yl]-4-bromo-5-fluoro-N-methylaniline has a molecular weight of 331.23 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)piperazin-1-yl]-4-bromo-5-fluoro-N-methylaniline is sourced from PubChem (CID 71142182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).