(2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

C15H21BrN2O2 — CID 124685117

IUPAC(2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNC[C@@H]1CCCN1C(=O)[C@H](C)Oc1ccccc1Br
InChIInChI=1S/C15H21BrN2O2/c1-11(20-14-8-4-3-7-13(14)16)15(19)18-9-5-6-12(18)10-17-2/h3-4,7-8,11-12,17H,5-6,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyKXMAVRTXCKPHJU-RYUDHWBXSA-N
MW341.25 g/mol
LogP2.43
Rot. Bonds5

About (2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

(2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 124685117) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is (2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID124685117
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name(2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNC[C@@H]1CCCN1C(=O)[C@H](C)Oc1ccccc1Br
InChIInChI=1S/C15H21BrN2O2/c1-11(20-14-8-4-3-7-13(14)16)15(19)18-9-5-6-12(18)10-17-2/h3-4,7-8,11-12,17H,5-6,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyKXMAVRTXCKPHJU-RYUDHWBXSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
CID 119651574
2-(4-methoxyphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651488
2-(3-chlorophenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119650053
2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119649746
2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119649470
(2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 124694931
2-(3-chlorophenoxy)-1-[2-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 63249461
2-(2-fluorophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62468076
(2R)-2-(2-bromophenoxy)-1-piperidin-1-ylpropan-1-one
CID 28825799
N-(2-methoxyphenyl)-2-(methylaminomethyl)pyrrolidine-1-carboxamide
CID 115316424
2-(2-bromophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 111118289
(3-bromo-2-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484495

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (CID 124685117) is (2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is CNC[C@@H]1CCCN1C(=O)[C@H](C)Oc1ccccc1Br.
What is the InChIKey of (2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is KXMAVRTXCKPHJU-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-11(20-14-8-4-3-7-13(14)16)15(19)18-9-5-6-12(18)10-17-2/h3-4,7-8,11-12,17H,5-6,9-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
(2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 341.25 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 124685117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).