2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone

C13H18BrN3O — CID 82124959

IUPAC2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(N2CCN(C(=O)CN)CC2)cc1Br
InChIInChI=1S/C13H18BrN3O/c1-10-2-3-11(8-12(10)14)16-4-6-17(7-5-16)13(18)9-15/h2-3,8H,4-7,9,15H2,1H3
InChIKeyAIGKLKHDHPYFFF-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.36
Rot. Bonds2

About 2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone

2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 82124959) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone
PubChem CID82124959
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(N2CCN(C(=O)CN)CC2)cc1Br
InChIInChI=1S/C13H18BrN3O/c1-10-2-3-11(8-12(10)14)16-4-6-17(7-5-16)13(18)9-15/h2-3,8H,4-7,9,15H2,1H3
InChIKeyAIGKLKHDHPYFFF-UHFFFAOYSA-N
XLogP1.36
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 113077319
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589
4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide
CID 113103702
2-amino-1-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethanone
CID 96669235
2-amino-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061887
4-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113108746
2-amino-1-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanone
CID 4741095
[1-(3-bromo-4-methylphenyl)piperidin-4-yl]methanol
CID 117027951
4-(3-bromo-4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108593
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
1-[4-(3-bromophenyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 113079434
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone (CID 82124959) is 2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone is Cc1ccc(N2CCN(C(=O)CN)CC2)cc1Br.
What is the InChIKey of 2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is AIGKLKHDHPYFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-10-2-3-11(8-12(10)14)16-4-6-17(7-5-16)13(18)9-15/h2-3,8H,4-7,9,15H2,1H3.
What are the key properties of 2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone?
2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 312.21 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 82124959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).