1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone

C16H24N2O3 — CID 66053732

IUPAC1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CC(O)CC2CN(C)C)c1
InChIInChI=1S/C16H24N2O3/c1-12-5-4-6-15(7-12)21-11-16(20)18-10-14(19)8-13(18)9-17(2)3/h4-7,13-14,19H,8-11H2,1-3H3
InChIKeyBNOWPDSOZWPRNO-UHFFFAOYSA-N
MW292.38 g/mol
LogP0.90
Rot. Bonds5

About 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone

1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone (PubChem CID 66053732) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
PubChem CID66053732
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CC(O)CC2CN(C)C)c1
InChIInChI=1S/C16H24N2O3/c1-12-5-4-6-15(7-12)21-11-16(20)18-10-14(19)8-13(18)9-17(2)3/h4-7,13-14,19H,8-11H2,1-3H3
InChIKeyBNOWPDSOZWPRNO-UHFFFAOYSA-N
XLogP0.90
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-phenoxyethanone
CID 66051988
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66052174
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone
CID 90568147
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 66051422
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone
CID 66053160
4-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 114421374
2-(3-aminophenoxy)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone
CID 62886053
2-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 106741951
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone
CID 107031700
1-(2,3-dimethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 120572759
1-(2,6-dimethylpiperidin-1-yl)-2-(3-methylphenoxy)ethanone
CID 110755902
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione
CID 66057029

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone?
The IUPAC name of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone (CID 66053732) is 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone.
What is the SMILES notation for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone?
The canonical SMILES for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone is Cc1cccc(OCC(=O)N2CC(O)CC2CN(C)C)c1.
What is the InChIKey of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone?
The InChIKey is BNOWPDSOZWPRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12-5-4-6-15(7-12)21-11-16(20)18-10-14(19)8-13(18)9-17(2)3/h4-7,13-14,19H,8-11H2,1-3H3.
What are the key properties of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone?
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone has a molecular weight of 292.38 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone is sourced from PubChem (CID 66053732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).