1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride

C13H18BrClNO2- — CID 53352692

IUPAC1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
SMILESOC(COc1ccc(Br)cc1)CN1CCCC1.[Cl-]
InChIInChI=1S/C13H18BrNO2.ClH/c14-11-3-5-13(6-4-11)17-10-12(16)9-15-7-1-2-8-15;/h3-6,12,16H,1-2,7-10H2;1H/p-1
InChIKeyQGZZHXLSPNBBRB-UHFFFAOYSA-M
MW335.65 g/mol
LogP-0.71
Rot. Bonds5

About 1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride

1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride (PubChem CID 53352692) has the molecular formula C13H18BrClNO2- and a molecular weight of 335.65 g/mol. Its IUPAC name is 1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride.

Molecular Properties

Compound Name1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
PubChem CID53352692
Molecular FormulaC13H18BrClNO2-
Molecular Weight335.65 g/mol
Exact Mass334.02
IUPAC Name1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
SMILESOC(COc1ccc(Br)cc1)CN1CCCC1.[Cl-]
InChIInChI=1S/C13H18BrNO2.ClH/c14-11-3-5-13(6-4-11)17-10-12(16)9-15-7-1-2-8-15;/h3-6,12,16H,1-2,7-10H2;1H/p-1
InChIKeyQGZZHXLSPNBBRB-UHFFFAOYSA-M
XLogP-0.71
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.65
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenoxy)-3-morpholin-4-ylpropan-2-ol;hydron;chloride
CID 2999825
(2S)-1-(4-bromophenoxy)-3-morpholin-4-ylpropan-2-ol
CID 735568
1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 12005912
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 21237689
1-(4-aminophenoxy)-3-(azocan-1-yl)propan-2-ol
CID 43364549
1-[4-(aminomethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 43253320
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
(2R)-1-(4-bromophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 1311309
(2S)-1-(4-bromophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 1315226
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
(3S)-1-[3-(4-bromophenoxy)-2-hydroxypropyl]pyrrolidin-3-ol
CID 111123162

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride?
The IUPAC name of 1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride (CID 53352692) is 1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride.
What is the SMILES notation for 1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride?
The canonical SMILES for 1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride is OC(COc1ccc(Br)cc1)CN1CCCC1.[Cl-].
What is the InChIKey of 1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride?
The InChIKey is QGZZHXLSPNBBRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18BrNO2.ClH/c14-11-3-5-13(6-4-11)17-10-12(16)9-15-7-1-2-8-15;/h3-6,12,16H,1-2,7-10H2;1H/p-1.
What are the key properties of 1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride?
1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride has a molecular weight of 335.65 g/mol, XLogP of -0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride is sourced from PubChem (CID 53352692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).