1-[(3-bromo-4-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine

C18H22BrN3 — CID 86785782

IUPAC1-[(3-bromo-4-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
SMILESCc1ccc(CN2CCN(Cc3ccncc3)CC2)cc1Br
InChIInChI=1S/C18H22BrN3/c1-15-2-3-17(12-18(15)19)14-22-10-8-21(9-11-22)13-16-4-6-20-7-5-16/h2-7,12H,8-11,13-14H2,1H3
InChIKeyKJRGJAHBVNZUSE-UHFFFAOYSA-N
MW360.30 g/mol
LogP3.47
Rot. Bonds4

About 1-[(3-bromo-4-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine

1-[(3-bromo-4-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine (PubChem CID 86785782) has the molecular formula C18H22BrN3 and a molecular weight of 360.30 g/mol. Its IUPAC name is 1-[(3-bromo-4-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
PubChem CID86785782
Molecular FormulaC18H22BrN3
Molecular Weight360.30 g/mol
Exact Mass359.10
IUPAC Name1-[(3-bromo-4-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
SMILESCc1ccc(CN2CCN(Cc3ccncc3)CC2)cc1Br
InChIInChI=1S/C18H22BrN3/c1-15-2-3-17(12-18(15)19)14-22-10-8-21(9-11-22)13-16-4-6-20-7-5-16/h2-7,12H,8-11,13-14H2,1H3
InChIKeyKJRGJAHBVNZUSE-UHFFFAOYSA-N
XLogP3.47
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1131781
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
1-(5-chloro-2-methylphenyl)-4-(pyridin-4-ylmethyl)piperazine
CID 171130105
1-(pyridin-4-ylmethyl)-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine
CID 59037195
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 828709
(3R)-1-[(3-bromo-4-methylphenyl)methyl]piperidin-3-amine
CID 99717486
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 110709179
3-[1-[(3-bromo-4-methylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 120826218
1-[(3,4-dimethylphenyl)methyl]-4-methylpiperazine
CID 71214328
1,2,2,2-tetrafluoro-1-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethanol
CID 164740269
1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 112798075
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine?
The IUPAC name of 1-[(3-bromo-4-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine (CID 86785782) is 1-[(3-bromo-4-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine.
What is the SMILES notation for 1-[(3-bromo-4-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine?
The canonical SMILES for 1-[(3-bromo-4-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine is Cc1ccc(CN2CCN(Cc3ccncc3)CC2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine?
The InChIKey is KJRGJAHBVNZUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3/c1-15-2-3-17(12-18(15)19)14-22-10-8-21(9-11-22)13-16-4-6-20-7-5-16/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 1-[(3-bromo-4-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine?
1-[(3-bromo-4-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine has a molecular weight of 360.30 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine is sourced from PubChem (CID 86785782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).