2-[2-(1-aminoethyl)-5-bromophenoxy]-1-(4-methylpiperazin-1-yl)ethanone

C15H22BrN3O2 — CID 102946345

IUPAC2-[2-(1-aminoethyl)-5-bromophenoxy]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(N)c1ccc(Br)cc1OCC(=O)N1CCN(C)CC1
InChIInChI=1S/C15H22BrN3O2/c1-11(17)13-4-3-12(16)9-14(13)21-10-15(20)19-7-5-18(2)6-8-19/h3-4,9,11H,5-8,10,17H2,1-2H3
InChIKeyWCWWDWFIJGAULL-UHFFFAOYSA-N
MW356.26 g/mol
LogP1.62
Rot. Bonds4

About 2-[2-(1-aminoethyl)-5-bromophenoxy]-1-(4-methylpiperazin-1-yl)ethanone

2-[2-(1-aminoethyl)-5-bromophenoxy]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 102946345) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-[2-(1-aminoethyl)-5-bromophenoxy]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(1-aminoethyl)-5-bromophenoxy]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID102946345
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Name2-[2-(1-aminoethyl)-5-bromophenoxy]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(N)c1ccc(Br)cc1OCC(=O)N1CCN(C)CC1
InChIInChI=1S/C15H22BrN3O2/c1-11(17)13-4-3-12(16)9-14(13)21-10-15(20)19-7-5-18(2)6-8-19/h3-4,9,11H,5-8,10,17H2,1-2H3
InChIKeyWCWWDWFIJGAULL-UHFFFAOYSA-N
XLogP1.62
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 63368165
1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone
CID 102948266
2-[2-(1-aminoethyl)-5-bromophenoxy]acetamide
CID 102946264
2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone
CID 19201398
2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 78947069
2-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 63650745
2-[2-(1-hydroxyethyl)-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 63650116
2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone
CID 63365992
2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]-N-butan-2-ylacetamide
CID 102946716
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-1-morpholin-4-ylethanone
CID 63368114
(1R)-1-[4-bromo-2-(2-bromoprop-2-enoxy)phenyl]ethanamine
CID 102946785
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-aminoethyl)-5-bromophenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-(1-aminoethyl)-5-bromophenoxy]-1-(4-methylpiperazin-1-yl)ethanone (CID 102946345) is 2-[2-(1-aminoethyl)-5-bromophenoxy]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(1-aminoethyl)-5-bromophenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-(1-aminoethyl)-5-bromophenoxy]-1-(4-methylpiperazin-1-yl)ethanone is CC(N)c1ccc(Br)cc1OCC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-[2-(1-aminoethyl)-5-bromophenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is WCWWDWFIJGAULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-11(17)13-4-3-12(16)9-14(13)21-10-15(20)19-7-5-18(2)6-8-19/h3-4,9,11H,5-8,10,17H2,1-2H3.
What are the key properties of 2-[2-(1-aminoethyl)-5-bromophenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
2-[2-(1-aminoethyl)-5-bromophenoxy]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 356.26 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-aminoethyl)-5-bromophenoxy]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 102946345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).