1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone

C16H24BrN3O — CID 82956361

IUPAC1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
SMILESCCNC(C)c1ccc(Br)cc1N1CCN(C(C)=O)CC1
InChIInChI=1S/C16H24BrN3O/c1-4-18-12(2)15-6-5-14(17)11-16(15)20-9-7-19(8-10-20)13(3)21/h5-6,11-12,18H,4,7-10H2,1-3H3
InChIKeyJLKKBGDNGRFWHO-UHFFFAOYSA-N
MW354.29 g/mol
LogP2.79
Rot. Bonds4

About 1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone

1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 82956361) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
PubChem CID82956361
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC Name1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
SMILESCCNC(C)c1ccc(Br)cc1N1CCN(C(C)=O)CC1
InChIInChI=1S/C16H24BrN3O/c1-4-18-12(2)15-6-5-14(17)11-16(15)20-9-7-19(8-10-20)13(3)21/h5-6,11-12,18H,4,7-10H2,1-3H3
InChIKeyJLKKBGDNGRFWHO-UHFFFAOYSA-N
XLogP2.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
CID 82956165
1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine
CID 82971896
1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine
CID 82968326
1-[4-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]piperazin-1-yl]ethanone
CID 79590209
1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine
CID 82968312
1-[4-bromo-2-(3-ethylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 82972044
4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889329
1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-N-ethylethanamine
CID 82972475
1-[4-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
CID 62907806
1-[5-bromo-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-ethylethanamine
CID 82971422
1-[4-[4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
CID 43284244
[1-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-3-methylpyrrolidin-2-yl]methanol
CID 102781820

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone (CID 82956361) is 1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone is CCNC(C)c1ccc(Br)cc1N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is JLKKBGDNGRFWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O/c1-4-18-12(2)15-6-5-14(17)11-16(15)20-9-7-19(8-10-20)13(3)21/h5-6,11-12,18H,4,7-10H2,1-3H3.
What are the key properties of 1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 354.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 82956361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).