2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone

C16H24N2O3 — CID 111469398

IUPAC2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCC(CO)NCc1ccccc1OCC(=O)N1CCCC1
InChIInChI=1S/C16H24N2O3/c1-13(11-19)17-10-14-6-2-3-7-15(14)21-12-16(20)18-8-4-5-9-18/h2-3,6-7,13,17,19H,4-5,8-12H2,1H3
InChIKeyDCQHAICYYHQXDB-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.16
Rot. Bonds7

About 2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 111469398) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID111469398
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCC(CO)NCc1ccccc1OCC(=O)N1CCCC1
InChIInChI=1S/C16H24N2O3/c1-13(11-19)17-10-14-6-2-3-7-15(14)21-12-16(20)18-8-4-5-9-18/h2-3,6-7,13,17,19H,4-5,8-12H2,1H3
InChIKeyDCQHAICYYHQXDB-UHFFFAOYSA-N
XLogP1.16
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2-ethylbutylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119124991
1-pyrrolidin-1-yl-2-[2-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenoxy]ethanone
CID 119164166
2-[2-(1-hydroxyethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 43504036
2-(2-benzylphenoxy)-1-pyrrolidin-1-ylethanone
CID 78760780
2-[(2-ethoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115591500
2-[2-(2-aminoethyl)phenoxy]-1-piperidin-1-ylethanone
CID 54931191
2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119109310
2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 32663181
2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 61390455
2-(2-propoxyphenoxy)-1-pyrrolidin-1-ylethanone
CID 112788345
2-[2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119128849
1-(4-acetylpiperazin-1-yl)-2-(2-benzylphenoxy)ethanone
CID 78767258

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 111469398) is 2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone is CC(CO)NCc1ccccc1OCC(=O)N1CCCC1.
What is the InChIKey of 2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is DCQHAICYYHQXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-13(11-19)17-10-14-6-2-3-7-15(14)21-12-16(20)18-8-4-5-9-18/h2-3,6-7,13,17,19H,4-5,8-12H2,1H3.
What are the key properties of 2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 292.38 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 111469398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).