1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride

C17H27BrClNO3 — CID 12006100

IUPAC1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride
SMILESCC1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1.Cl
InChIInChI=1S/C17H26BrNO3.ClH/c1-14-6-8-19(9-7-14)12-16(20)13-21-10-11-22-17-4-2-15(18)3-5-17;/h2-5,14,16,20H,6-13H2,1H3;1H
InChIKeyOZZWTPOBJKNRHJ-UHFFFAOYSA-N
MW408.76 g/mol
LogP3.36
Rot. Bonds8

About 1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride

1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride (PubChem CID 12006100) has the molecular formula C17H27BrClNO3 and a molecular weight of 408.76 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride
PubChem CID12006100
Molecular FormulaC17H27BrClNO3
Molecular Weight408.76 g/mol
Exact Mass407.09
IUPAC Name1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride
SMILESCC1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1.Cl
InChIInChI=1S/C17H26BrNO3.ClH/c1-14-6-8-19(9-7-14)12-16(20)13-21-10-11-22-17-4-2-15(18)3-5-17;/h2-5,14,16,20H,6-13H2,1H3;1H
InChIKeyOZZWTPOBJKNRHJ-UHFFFAOYSA-N
XLogP3.36
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.76
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 12005912
1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 15945593
(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 9498976
(2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 51975381
1-[4-(aminomethyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 43253309
1-(4-methylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 2939361
4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]benzoic acid
CID 6486810
1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 16807098
(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol
CID 100802808
1-[2-(4-chlorophenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 4670670
(2R)-1-(4-bromophenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 42559881
1-[4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone
CID 4551855

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride (CID 12006100) is 1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride is CC1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1.Cl.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride?
The InChIKey is OZZWTPOBJKNRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO3.ClH/c1-14-6-8-19(9-7-14)12-16(20)13-21-10-11-22-17-4-2-15(18)3-5-17;/h2-5,14,16,20H,6-13H2,1H3;1H.
What are the key properties of 1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride?
1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride has a molecular weight of 408.76 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 12006100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).