2-(2,6-dimethylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone

C16H24N2O2 — CID 124596074

IUPAC2-(2,6-dimethylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
SMILESCNC[C@@H]1CCCN1C(=O)COc1c(C)cccc1C
InChIInChI=1S/C16H24N2O2/c1-12-6-4-7-13(2)16(12)20-11-15(19)18-9-5-8-14(18)10-17-3/h4,6-7,14,17H,5,8-11H2,1-3H3/t14-/m0/s1
InChIKeyAACNUHIKVSSZOC-AWEZNQCLSA-N
MW276.38 g/mol
LogP1.89
Rot. Bonds5

About 2-(2,6-dimethylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone

2-(2,6-dimethylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone (PubChem CID 124596074) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
PubChem CID124596074
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-(2,6-dimethylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
SMILESCNC[C@@H]1CCCN1C(=O)COc1c(C)cccc1C
InChIInChI=1S/C16H24N2O2/c1-12-6-4-7-13(2)16(12)20-11-15(19)18-9-5-8-14(18)10-17-3/h4,6-7,14,17H,5,8-11H2,1-3H3/t14-/m0/s1
InChIKeyAACNUHIKVSSZOC-AWEZNQCLSA-N
XLogP1.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 124569777
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 81483948
2-(2-methoxy-4-methylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124684857
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 124569843
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 119648574
2-(4-chlorophenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650438
2-(2,4-difluorophenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119649656
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride
CID 119648660
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 81484038
1-[2-[2-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethoxy]-3-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid
CID 22717245
2-(3,4-dimethylphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81484044
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,6-dimethylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone (CID 124596074) is 2-(2,6-dimethylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,6-dimethylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone is CNC[C@@H]1CCCN1C(=O)COc1c(C)cccc1C.
What is the InChIKey of 2-(2,6-dimethylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is AACNUHIKVSSZOC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-6-4-7-13(2)16(12)20-11-15(19)18-9-5-8-14(18)10-17-3/h4,6-7,14,17H,5,8-11H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-(2,6-dimethylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
2-(2,6-dimethylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 276.38 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124596074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).