3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline

C20H20BrN3 — CID 3951791

IUPAC3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline
SMILESBrc1ccccc1C(c1cnc2ccccc2c1)N1CCNCC1
InChIInChI=1S/C20H20BrN3/c21-18-7-3-2-6-17(18)20(24-11-9-22-10-12-24)16-13-15-5-1-4-8-19(15)23-14-16/h1-8,13-14,20,22H,9-12H2
InChIKeyUKIDIPKXRJNUKZ-UHFFFAOYSA-N
MW382.31 g/mol
LogP3.99
Rot. Bonds3

About 3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline

3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline (PubChem CID 3951791) has the molecular formula C20H20BrN3 and a molecular weight of 382.31 g/mol. Its IUPAC name is 3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline.

Molecular Properties

Compound Name3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline
PubChem CID3951791
Molecular FormulaC20H20BrN3
Molecular Weight382.31 g/mol
Exact Mass381.08
IUPAC Name3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline
SMILESBrc1ccccc1C(c1cnc2ccccc2c1)N1CCNCC1
InChIInChI=1S/C20H20BrN3/c21-18-7-3-2-6-17(18)20(24-11-9-22-10-12-24)16-13-15-5-1-4-8-19(15)23-14-16/h1-8,13-14,20,22H,9-12H2
InChIKeyUKIDIPKXRJNUKZ-UHFFFAOYSA-N
XLogP3.99
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline
CID 3831129
3-[piperazin-1-yl(pyridin-3-yl)methyl]quinoline
CID 3563133
3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline
CID 3335936
3-[(5-methyl-2-pyridinyl)-piperazin-1-ylmethyl]quinoline
CID 3580411
3-[1,4-diazepan-1-yl-(3-methyl-4-pyridinyl)methyl]quinoline
CID 3704590
3-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline
CID 3978003
3-[(5-ethyl-2-pyridinyl)-piperazin-1-ylmethyl]quinoline
CID 4682251
2-[(2-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline
CID 3609729
1-[bis(2-bromophenyl)methyl]-1,4-diazepane
CID 4295323
3-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-piperazin-1-ylmethyl]quinoline
CID 3809399
3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline
CID 3845294
1-[(2-bromophenyl)-(2-methylphenyl)methyl]piperazine
CID 3900303

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline?
The IUPAC name of 3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline (CID 3951791) is 3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline.
What is the SMILES notation for 3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline?
The canonical SMILES for 3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline is Brc1ccccc1C(c1cnc2ccccc2c1)N1CCNCC1.
What is the InChIKey of 3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline?
The InChIKey is UKIDIPKXRJNUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3/c21-18-7-3-2-6-17(18)20(24-11-9-22-10-12-24)16-13-15-5-1-4-8-19(15)23-14-16/h1-8,13-14,20,22H,9-12H2.
What are the key properties of 3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline?
3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline has a molecular weight of 382.31 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline is sourced from PubChem (CID 3951791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).