4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine

C15H21Br2NO2 — CID 82691842

IUPAC4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine
SMILESCOc1ccc(CN2CCC(OCCBr)CC2)cc1Br
InChIInChI=1S/C15H21Br2NO2/c1-19-15-3-2-12(10-14(15)17)11-18-7-4-13(5-8-18)20-9-6-16/h2-3,10,13H,4-9,11H2,1H3
InChIKeyLKQLTVGOMJQTBC-UHFFFAOYSA-N
MW407.15 g/mol
LogP3.83
Rot. Bonds6

About 4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine

4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine (PubChem CID 82691842) has the molecular formula C15H21Br2NO2 and a molecular weight of 407.15 g/mol. Its IUPAC name is 4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine
PubChem CID82691842
Molecular FormulaC15H21Br2NO2
Molecular Weight407.15 g/mol
Exact Mass404.99
IUPAC Name4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine
SMILESCOc1ccc(CN2CCC(OCCBr)CC2)cc1Br
InChIInChI=1S/C15H21Br2NO2/c1-19-15-3-2-12(10-14(15)17)11-18-7-4-13(5-8-18)20-9-6-16/h2-3,10,13H,4-9,11H2,1H3
InChIKeyLKQLTVGOMJQTBC-UHFFFAOYSA-N
XLogP3.83
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.15
LogP ≤ 53.83
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-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605
1-[(3-bromo-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 60969227
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115301915
1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine
CID 112695958
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388236
2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxyethanamine
CID 82692295
4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine
CID 6456105
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
3-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]phenol
CID 82701584
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(methoxymethyl)piperidine
CID 113235650
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1131781

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine?
The IUPAC name of 4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine (CID 82691842) is 4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine.
What is the SMILES notation for 4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine?
The canonical SMILES for 4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine is COc1ccc(CN2CCC(OCCBr)CC2)cc1Br.
What is the InChIKey of 4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine?
The InChIKey is LKQLTVGOMJQTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NO2/c1-19-15-3-2-12(10-14(15)17)11-18-7-4-13(5-8-18)20-9-6-16/h2-3,10,13H,4-9,11H2,1H3.
What are the key properties of 4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine?
4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine has a molecular weight of 407.15 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine is sourced from PubChem (CID 82691842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).