1-[(3-bromophenyl)methyl]-2-pyridin-3-ylpiperazine

C16H18BrN3 — CID 120768370

IUPAC1-[(3-bromophenyl)methyl]-2-pyridin-3-ylpiperazine
SMILESBrc1cccc(CN2CCNCC2c2cccnc2)c1
InChIInChI=1S/C16H18BrN3/c17-15-5-1-3-13(9-15)12-20-8-7-19-11-16(20)14-4-2-6-18-10-14/h1-6,9-10,16,19H,7-8,11-12H2
InChIKeyUNKSPFGGQQCBSQ-UHFFFAOYSA-N
MW332.25 g/mol
LogP2.99
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-2-pyridin-3-ylpiperazine

1-[(3-bromophenyl)methyl]-2-pyridin-3-ylpiperazine (PubChem CID 120768370) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-2-pyridin-3-ylpiperazine.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-2-pyridin-3-ylpiperazine
PubChem CID120768370
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name1-[(3-bromophenyl)methyl]-2-pyridin-3-ylpiperazine
SMILESBrc1cccc(CN2CCNCC2c2cccnc2)c1
InChIInChI=1S/C16H18BrN3/c17-15-5-1-3-13(9-15)12-20-8-7-19-11-16(20)14-4-2-6-18-10-14/h1-6,9-10,16,19H,7-8,11-12H2
InChIKeyUNKSPFGGQQCBSQ-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120755894
2-pyridin-3-yl-1-(pyridin-4-ylmethyl)piperazine
CID 120768078
1-[(5-bromothiophen-3-yl)methyl]-2-pyridin-3-ylpiperazine
CID 120754795
1-[(4-fluorophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754578
1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755563
1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120767798
2-(3-chlorophenyl)-1-(pyridin-3-ylmethyl)piperazine
CID 120780257
2-pyridin-3-yl-1-(2-pyridin-3-ylethyl)piperazine;dihydrochloride
CID 120755310
1-[(4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768234
1-[(2-bromophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755094
1-[(4-methoxy-3-methylphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120767890
1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpiperazine
CID 120768312

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-2-pyridin-3-ylpiperazine?
The IUPAC name of 1-[(3-bromophenyl)methyl]-2-pyridin-3-ylpiperazine (CID 120768370) is 1-[(3-bromophenyl)methyl]-2-pyridin-3-ylpiperazine.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-2-pyridin-3-ylpiperazine?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-2-pyridin-3-ylpiperazine is Brc1cccc(CN2CCNCC2c2cccnc2)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-2-pyridin-3-ylpiperazine?
The InChIKey is UNKSPFGGQQCBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3/c17-15-5-1-3-13(9-15)12-20-8-7-19-11-16(20)14-4-2-6-18-10-14/h1-6,9-10,16,19H,7-8,11-12H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-2-pyridin-3-ylpiperazine?
1-[(3-bromophenyl)methyl]-2-pyridin-3-ylpiperazine has a molecular weight of 332.25 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-2-pyridin-3-ylpiperazine is sourced from PubChem (CID 120768370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).