1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride

C16H25BrClNO3 — CID 12005912

IUPAC1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride
SMILESCl.OC(COCCOc1ccc(Br)cc1)CN1CCCCC1
InChIInChI=1S/C16H24BrNO3.ClH/c17-14-4-6-16(7-5-14)21-11-10-20-13-15(19)12-18-8-2-1-3-9-18;/h4-7,15,19H,1-3,8-13H2;1H
InChIKeyYMSPFIUIDAELHT-UHFFFAOYSA-N
MW394.74 g/mol
LogP3.11
Rot. Bonds8

About 1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride

1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride (PubChem CID 12005912) has the molecular formula C16H25BrClNO3 and a molecular weight of 394.74 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride
PubChem CID12005912
Molecular FormulaC16H25BrClNO3
Molecular Weight394.74 g/mol
Exact Mass393.07
IUPAC Name1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride
SMILESCl.OC(COCCOc1ccc(Br)cc1)CN1CCCCC1
InChIInChI=1S/C16H24BrNO3.ClH/c17-14-4-6-16(7-5-14)21-11-10-20-13-15(19)12-18-8-2-1-3-9-18;/h4-7,15,19H,1-3,8-13H2;1H
InChIKeyYMSPFIUIDAELHT-UHFFFAOYSA-N
XLogP3.11
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.74
LogP ≤ 53.11
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-chlorophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol
CID 3709634
1-[2-(4-chlorophenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 4670670
1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 12006100
1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53352692
1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol
CID 43865760
(2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 51975381
(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 9498976
1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 15945593
1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 16807098
(2S)-1-(4-bromophenoxy)-3-morpholin-4-ylpropan-2-ol
CID 735568
1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 16807101
1-(4-aminophenoxy)-3-(azocan-1-yl)propan-2-ol
CID 43364549

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride?
The IUPAC name of 1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride (CID 12005912) is 1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride is Cl.OC(COCCOc1ccc(Br)cc1)CN1CCCCC1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride?
The InChIKey is YMSPFIUIDAELHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3.ClH/c17-14-4-6-16(7-5-14)21-11-10-20-13-15(19)12-18-8-2-1-3-9-18;/h4-7,15,19H,1-3,8-13H2;1H.
What are the key properties of 1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride?
1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride has a molecular weight of 394.74 g/mol, XLogP of 3.11, 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-piperidin-1-ylpropan-2-ol;hydrochloride is sourced from PubChem (CID 12005912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).