2-[3-[1-(methylamino)ethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one

C16H24N2O2 — CID 43279861

IUPAC2-[3-[1-(methylamino)ethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one
SMILESCNC(C)c1cccc(OC(C)C(=O)N2CCCC2)c1
InChIInChI=1S/C16H24N2O2/c1-12(17-3)14-7-6-8-15(11-14)20-13(2)16(19)18-9-4-5-10-18/h6-8,11-13,17H,4-5,9-10H2,1-3H3
InChIKeyMRJOQIJAFQQWIG-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.36
Rot. Bonds5

About 2-[3-[1-(methylamino)ethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one

2-[3-[1-(methylamino)ethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 43279861) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[3-[1-(methylamino)ethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[3-[1-(methylamino)ethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID43279861
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[3-[1-(methylamino)ethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one
SMILESCNC(C)c1cccc(OC(C)C(=O)N2CCCC2)c1
InChIInChI=1S/C16H24N2O2/c1-12(17-3)14-7-6-8-15(11-14)20-13(2)16(19)18-9-4-5-10-18/h6-8,11-13,17H,4-5,9-10H2,1-3H3
InChIKeyMRJOQIJAFQQWIG-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 78767912
2-[3-(1-aminoethyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 43116396
(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812
1-(3-hydroxypiperidin-1-yl)-2-(3-propan-2-ylphenoxy)propan-1-one
CID 110895902
3-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxybenzaldehyde
CID 43086526
(2R)-2-(4-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 95358331
2-[3-(2-aminopropyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 60906549
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 2933143
2-[4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43276881
methyl 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoate
CID 60627945

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(methylamino)ethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[3-[1-(methylamino)ethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one (CID 43279861) is 2-[3-[1-(methylamino)ethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[3-[1-(methylamino)ethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[3-[1-(methylamino)ethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one is CNC(C)c1cccc(OC(C)C(=O)N2CCCC2)c1.
What is the InChIKey of 2-[3-[1-(methylamino)ethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is MRJOQIJAFQQWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(17-3)14-7-6-8-15(11-14)20-13(2)16(19)18-9-4-5-10-18/h6-8,11-13,17H,4-5,9-10H2,1-3H3.
What are the key properties of 2-[3-[1-(methylamino)ethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one?
2-[3-[1-(methylamino)ethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 276.38 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(methylamino)ethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 43279861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).