1-[2-[2-(3-bromopropyl)pyrrolidin-1-yl]ethyl]-2-methylimidazole

C13H22BrN3 — CID 80691757

IUPAC1-[2-[2-(3-bromopropyl)pyrrolidin-1-yl]ethyl]-2-methylimidazole
SMILESCc1nccn1CCN1CCCC1CCCBr
InChIInChI=1S/C13H22BrN3/c1-12-15-7-9-16(12)10-11-17-8-3-5-13(17)4-2-6-14/h7,9,13H,2-6,8,10-11H2,1H3
InChIKeyKGTAFERIVZSQSE-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.83
Rot. Bonds6

About 1-[2-[2-(3-bromopropyl)pyrrolidin-1-yl]ethyl]-2-methylimidazole

1-[2-[2-(3-bromopropyl)pyrrolidin-1-yl]ethyl]-2-methylimidazole (PubChem CID 80691757) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 1-[2-[2-(3-bromopropyl)pyrrolidin-1-yl]ethyl]-2-methylimidazole.

Molecular Properties

Compound Name1-[2-[2-(3-bromopropyl)pyrrolidin-1-yl]ethyl]-2-methylimidazole
PubChem CID80691757
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC Name1-[2-[2-(3-bromopropyl)pyrrolidin-1-yl]ethyl]-2-methylimidazole
SMILESCc1nccn1CCN1CCCC1CCCBr
InChIInChI=1S/C13H22BrN3/c1-12-15-7-9-16(12)10-11-17-8-3-5-13(17)4-2-6-14/h7,9,13H,2-6,8,10-11H2,1H3
InChIKeyKGTAFERIVZSQSE-UHFFFAOYSA-N
XLogP2.83
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(3-chloropropyl)pyrrolidin-1-yl]ethyl]-2-methylimidazole
CID 63388388
1-[2-[2-(bromomethyl)pyrrolidin-1-yl]ethyl]-2-methylimidazole
CID 80669869
2-[1-[2-(2-methylimidazol-1-yl)ethyl]piperidin-2-yl]ethanol
CID 62020294
2-[(2-methylimidazol-1-yl)methyl]-1-propylpiperidine
CID 167299183
methyl 1-[2-(2-methylimidazol-1-yl)ethyl]pyrrolidine-2-carboxylate
CID 62028229
2-methyl-5-[(2S,3S)-2-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]piperidin-3-yl]-1,3,4-oxadiazole
CID 154761878
2-(3-bromopropyl)-1-(3-methylbutyl)pyrrolidine
CID 80691753
3-[2-(3-bromopropyl)pyrrolidin-1-yl]-1-ethylpyrazin-2-one
CID 80680246
N-methyl-1-[1-[2-(2-methylimidazol-1-yl)ethyl]piperidin-2-yl]ethanamine
CID 63854336
5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole
CID 80690501
3-[2-(3-bromopropyl)pyrrolidin-1-yl]-N,N-dimethylpropan-1-amine
CID 114526692
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111774387

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-bromopropyl)pyrrolidin-1-yl]ethyl]-2-methylimidazole?
The IUPAC name of 1-[2-[2-(3-bromopropyl)pyrrolidin-1-yl]ethyl]-2-methylimidazole (CID 80691757) is 1-[2-[2-(3-bromopropyl)pyrrolidin-1-yl]ethyl]-2-methylimidazole.
What is the SMILES notation for 1-[2-[2-(3-bromopropyl)pyrrolidin-1-yl]ethyl]-2-methylimidazole?
The canonical SMILES for 1-[2-[2-(3-bromopropyl)pyrrolidin-1-yl]ethyl]-2-methylimidazole is Cc1nccn1CCN1CCCC1CCCBr.
What is the InChIKey of 1-[2-[2-(3-bromopropyl)pyrrolidin-1-yl]ethyl]-2-methylimidazole?
The InChIKey is KGTAFERIVZSQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-12-15-7-9-16(12)10-11-17-8-3-5-13(17)4-2-6-14/h7,9,13H,2-6,8,10-11H2,1H3.
What are the key properties of 1-[2-[2-(3-bromopropyl)pyrrolidin-1-yl]ethyl]-2-methylimidazole?
1-[2-[2-(3-bromopropyl)pyrrolidin-1-yl]ethyl]-2-methylimidazole has a molecular weight of 300.24 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-bromopropyl)pyrrolidin-1-yl]ethyl]-2-methylimidazole is sourced from PubChem (CID 80691757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).