6-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinoline

C21H22BrN3 — CID 171999212

IUPAC6-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinoline
SMILESBrc1cccc(CN2CCN(Cc3ccc4ncccc4c3)CC2)c1
InChIInChI=1S/C21H22BrN3/c22-20-5-1-3-17(14-20)15-24-9-11-25(12-10-24)16-18-6-7-21-19(13-18)4-2-8-23-21/h1-8,13-14H,9-12,15-16H2
InChIKeyAIABUKYRWBYGPI-UHFFFAOYSA-N
MW396.33 g/mol
LogP4.32
Rot. Bonds4

About 6-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinoline

6-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinoline (PubChem CID 171999212) has the molecular formula C21H22BrN3 and a molecular weight of 396.33 g/mol. Its IUPAC name is 6-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinoline
PubChem CID171999212
Molecular FormulaC21H22BrN3
Molecular Weight396.33 g/mol
Exact Mass395.10
IUPAC Name6-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinoline
SMILESBrc1cccc(CN2CCN(Cc3ccc4ncccc4c3)CC2)c1
InChIInChI=1S/C21H22BrN3/c22-20-5-1-3-17(14-20)15-24-9-11-25(12-10-24)16-18-6-7-21-19(13-18)4-2-8-23-21/h1-8,13-14H,9-12,15-16H2
InChIKeyAIABUKYRWBYGPI-UHFFFAOYSA-N
XLogP4.32
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(piperazin-1-ylmethyl)quinoline;dihydrochloride
CID 82025620
(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-ol
CID 79031483
6-[(3,3-dimethylpiperazin-1-yl)methyl]quinoline
CID 64833438
6-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline
CID 103885682
[1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]methanamine
CID 62062726
6-[[4-(2-chloroethoxy)piperidin-1-yl]methyl]quinoline
CID 82684729
N-methyl-N-[1-(quinolin-6-ylmethyl)piperidin-4-yl]acetamide
CID 136519572
6-[[2-(bromomethyl)piperidin-1-yl]methyl]quinoline
CID 80673665
bis(6-bromoquinoline);hydrate
CID 174834691
6-[[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]quinoline
CID 95829818
3,3-dimethyl-1-(quinolin-6-ylmethyl)piperidin-4-amine
CID 120781427
6-[(4-chloro-3-methylpiperidin-1-yl)methyl]quinoline
CID 114682261

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinoline?
The IUPAC name of 6-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinoline (CID 171999212) is 6-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 6-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinoline?
The canonical SMILES for 6-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinoline is Brc1cccc(CN2CCN(Cc3ccc4ncccc4c3)CC2)c1.
What is the InChIKey of 6-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinoline?
The InChIKey is AIABUKYRWBYGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3/c22-20-5-1-3-17(14-20)15-24-9-11-25(12-10-24)16-18-6-7-21-19(13-18)4-2-8-23-21/h1-8,13-14H,9-12,15-16H2.
What are the key properties of 6-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinoline?
6-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinoline has a molecular weight of 396.33 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 171999212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).