1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine

C16H18BrN3 — CID 3592490

IUPAC1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine
SMILESBrc1cccc(C(c2ccncc2)N2CCNCC2)c1
InChIInChI=1S/C16H18BrN3/c17-15-3-1-2-14(12-15)16(13-4-6-18-7-5-13)20-10-8-19-9-11-20/h1-7,12,16,19H,8-11H2
InChIKeyNPFKKRSOUOXHQH-UHFFFAOYSA-N
MW332.25 g/mol
LogP2.84
Rot. Bonds3

About 1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine

1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine (PubChem CID 3592490) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine.

Molecular Properties

Compound Name1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine
PubChem CID3592490
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine
SMILESBrc1cccc(C(c2ccncc2)N2CCNCC2)c1
InChIInChI=1S/C16H18BrN3/c17-15-3-1-2-14(12-15)16(13-4-6-18-7-5-13)20-10-8-19-9-11-20/h1-7,12,16,19H,8-11H2
InChIKeyNPFKKRSOUOXHQH-UHFFFAOYSA-N
XLogP2.84
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[bis(3-bromophenyl)methyl]piperazine
CID 3761882
1-[phenyl(pyridin-4-yl)methyl]piperazine
CID 5035634
1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane
CID 3457794
1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3259924
1-[(3-bromophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 3682200
1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperazine
CID 3611704
1-[(3-bromophenyl)-(5-methyl-2-pyridinyl)methyl]piperazine
CID 3721209
6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline
CID 3499214
1-[(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperazine
CID 3874213
1-[(3-bromophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 5091302
1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3830015
1-[(1R)-1-(3-bromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171273311

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine?
The IUPAC name of 1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine (CID 3592490) is 1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine.
What is the SMILES notation for 1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine?
The canonical SMILES for 1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine is Brc1cccc(C(c2ccncc2)N2CCNCC2)c1.
What is the InChIKey of 1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine?
The InChIKey is NPFKKRSOUOXHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3/c17-15-3-1-2-14(12-15)16(13-4-6-18-7-5-13)20-10-8-19-9-11-20/h1-7,12,16,19H,8-11H2.
What are the key properties of 1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine?
1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine has a molecular weight of 332.25 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine is sourced from PubChem (CID 3592490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).