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

C15H21BrN2O2 — CID 124613300

IUPAC(2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNC[C@H]1CCN(C(=O)[C@@H](C)Oc2ccc(Br)cc2)C1
InChIInChI=1S/C15H21BrN2O2/c1-11(20-14-5-3-13(16)4-6-14)15(19)18-8-7-12(10-18)9-17-2/h3-6,11-12,17H,7-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyPXTQTKZJDAHWGR-VXGBXAGGSA-N
MW341.25 g/mol
LogP2.28
Rot. Bonds5

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

(2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 124613300) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is (2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID124613300
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name(2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNC[C@H]1CCN(C(=O)[C@@H](C)Oc2ccc(Br)cc2)C1
InChIInChI=1S/C15H21BrN2O2/c1-11(20-14-5-3-13(16)4-6-14)15(19)18-8-7-12(10-18)9-17-2/h3-6,11-12,17H,7-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyPXTQTKZJDAHWGR-VXGBXAGGSA-N
XLogP2.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 55065748
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 119397025
2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119397803
2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119395820
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
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-phenylphenoxy)propan-1-one
CID 119398780
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one
CID 119395779
2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539612
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one
CID 119543670
2-(4-bromophenoxy)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119493382
2-(4-bromophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391848

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (CID 124613300) is (2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is CNC[C@H]1CCN(C(=O)[C@@H](C)Oc2ccc(Br)cc2)C1.
What is the InChIKey of (2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is PXTQTKZJDAHWGR-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-11(20-14-5-3-13(16)4-6-14)15(19)18-8-7-12(10-18)9-17-2/h3-6,11-12,17H,7-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
(2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 341.25 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 124613300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).