[2-(3-bromophenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone

C19H21BrN2O2 — CID 124613114

IUPAC[2-(3-bromophenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@@H]1CCN(C(=O)c2ccccc2Oc2cccc(Br)c2)C1
InChIInChI=1S/C19H21BrN2O2/c1-21-12-14-9-10-22(13-14)19(23)17-7-2-3-8-18(17)24-16-6-4-5-15(20)11-16/h2-8,11,14,21H,9-10,12-13H2,1H3/t14-/m0/s1
InChIKeyCNOMWCFIEPVXHA-AWEZNQCLSA-N
MW389.29 g/mol
LogP3.92
Rot. Bonds5

About [2-(3-bromophenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone

[2-(3-bromophenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 124613114) has the molecular formula C19H21BrN2O2 and a molecular weight of 389.29 g/mol. Its IUPAC name is [2-(3-bromophenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3-bromophenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID124613114
Molecular FormulaC19H21BrN2O2
Molecular Weight389.29 g/mol
Exact Mass388.08
IUPAC Name[2-(3-bromophenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@@H]1CCN(C(=O)c2ccccc2Oc2cccc(Br)c2)C1
InChIInChI=1S/C19H21BrN2O2/c1-21-12-14-9-10-22(13-14)19(23)17-7-2-3-8-18(17)24-16-6-4-5-15(20)11-16/h2-8,11,14,21H,9-10,12-13H2,1H3/t14-/m0/s1
InChIKeyCNOMWCFIEPVXHA-AWEZNQCLSA-N
XLogP3.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminopiperidin-1-yl)-[2-(3-bromophenoxy)phenyl]methanone;hydrochloride
CID 119380458
[2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613165
(4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81478388
(2-cyclohexyloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 125147466
3-(3-bromophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539674
(2-methoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248507
2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119397803
N-[[1-(2-phenoxybenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 47029623
[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 125146059
3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119540605
4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119544947
(4-chloro-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263315

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(3-bromophenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 124613114) is [2-(3-bromophenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(3-bromophenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(3-bromophenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNC[C@@H]1CCN(C(=O)c2ccccc2Oc2cccc(Br)c2)C1.
What is the InChIKey of [2-(3-bromophenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is CNOMWCFIEPVXHA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21BrN2O2/c1-21-12-14-9-10-22(13-14)19(23)17-7-2-3-8-18(17)24-16-6-4-5-15(20)11-16/h2-8,11,14,21H,9-10,12-13H2,1H3/t14-/m0/s1.
What are the key properties of [2-(3-bromophenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
[2-(3-bromophenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 389.29 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124613114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).