2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

C14H18BrNO3 — CID 55065748

IUPAC2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1CCC(CO)C1
InChIInChI=1S/C14H18BrNO3/c1-10(19-13-4-2-12(15)3-5-13)14(18)16-7-6-11(8-16)9-17/h2-5,10-11,17H,6-9H2,1H3
InChIKeySRXFAXPHXQNPDD-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.06
Rot. Bonds4

About 2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 55065748) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID55065748
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1CCC(CO)C1
InChIInChI=1S/C14H18BrNO3/c1-10(19-13-4-2-12(15)3-5-13)14(18)16-7-6-11(8-16)9-17/h2-5,10-11,17H,6-9H2,1H3
InChIKeySRXFAXPHXQNPDD-UHFFFAOYSA-N
XLogP2.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124613300
2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62916938
2-(4-bromophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66261639
2-(4-bromophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391848
2-(4-bromophenoxy)-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 63106235
2-(3-bromophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 71998567
2-(4-bromophenoxy)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119493382
2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66262567
(2R)-2-(4-tert-butylphenoxy)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one
CID 97213552
(2S)-2-(4-tert-butylphenoxy)-1-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one
CID 97213549
2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370957
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
CID 119484203

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 55065748) is 2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is CC(Oc1ccc(Br)cc1)C(=O)N1CCC(CO)C1.
What is the InChIKey of 2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is SRXFAXPHXQNPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-10(19-13-4-2-12(15)3-5-13)14(18)16-7-6-11(8-16)9-17/h2-5,10-11,17H,6-9H2,1H3.
What are the key properties of 2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 328.21 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 55065748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).