1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride

C28H42BrCl3N2O4 — CID 158912901

IUPAC1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride
SMILESCC1(O)CCCN(CCOc2ccccc2Cl)C1.CC1(O)CCCNC1.Cl.Clc1ccccc1OCCBr
InChIInChI=1S/C14H20ClNO2.C8H8BrClO.C6H13NO.ClH/c1-14(17)7-4-8-16(11-14)9-10-18-13-6-3-2-5-12(13)15;9-5-6-11-8-4-2-1-3-7(8)10;1-6(8)3-2-4-7-5-6;/h2-3,5-6,17H,4,7-11H2,1H3;1-4H,5-6H2;7-8H,2-5H2,1H3;1H
InChIKeySXIRTVJMQCSEMR-UHFFFAOYSA-N
MW656.92 g/mol
LogP6.22
Rot. Bonds7

About 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride

1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride (PubChem CID 158912901) has the molecular formula C28H42BrCl3N2O4 and a molecular weight of 656.92 g/mol. Its IUPAC name is 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride
PubChem CID158912901
Molecular FormulaC28H42BrCl3N2O4
Molecular Weight656.92 g/mol
Exact Mass654.14
IUPAC Name1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride
SMILESCC1(O)CCCN(CCOc2ccccc2Cl)C1.CC1(O)CCCNC1.Cl.Clc1ccccc1OCCBr
InChIInChI=1S/C14H20ClNO2.C8H8BrClO.C6H13NO.ClH/c1-14(17)7-4-8-16(11-14)9-10-18-13-6-3-2-5-12(13)15;9-5-6-11-8-4-2-1-3-7(8)10;1-6(8)3-2-4-7-5-6;/h2-3,5-6,17H,4,7-11H2,1H3;1-4H,5-6H2;7-8H,2-5H2,1H3;1H
InChIKeySXIRTVJMQCSEMR-UHFFFAOYSA-N
XLogP6.22
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.92
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromoethoxy)-2-fluorobenzene;1-[2-(2-fluorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride
CID 157156072
2-[2-(2-chlorophenoxy)ethyl]-2,8-diazaspiro[5.5]undecane
CID 102850259
1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride
CID 158779869
1-[2-(2-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 63136958
3-methyl-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-3-ol
CID 113250145
3-(2-chlorophenoxy)-3-methyl-1-(2-phenoxyethyl)piperidine
CID 121418378
1-(2-bromoethoxy)-2-fluorobenzene;3-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine
CID 160904736
3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidin-3-ol
CID 115873813
1-[2-(2-chlorophenoxy)ethyl]-4-(piperidin-3-ylmethyl)piperazine
CID 120847588
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride
CID 120640847
(3R)-1-[2-(2-chlorophenoxy)ethyl]piperidin-3-amine
CID 102977398
1-(2-bromoethoxy)-2-fluorobenzene;4-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine;4-(4-chlorophenoxy)-4-methylpiperidine;hydrochloride
CID 162238753

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride?
The IUPAC name of 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride (CID 158912901) is 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride.
What is the SMILES notation for 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride?
The canonical SMILES for 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride is CC1(O)CCCN(CCOc2ccccc2Cl)C1.CC1(O)CCCNC1.Cl.Clc1ccccc1OCCBr.
What is the InChIKey of 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride?
The InChIKey is SXIRTVJMQCSEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2.C8H8BrClO.C6H13NO.ClH/c1-14(17)7-4-8-16(11-14)9-10-18-13-6-3-2-5-12(13)15;9-5-6-11-8-4-2-1-3-7(8)10;1-6(8)3-2-4-7-5-6;/h2-3,5-6,17H,4,7-11H2,1H3;1-4H,5-6H2;7-8H,2-5H2,1H3;1H.
What are the key properties of 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride?
1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride has a molecular weight of 656.92 g/mol, XLogP of 6.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride is sourced from PubChem (CID 158912901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).