1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol

C22H29FN2O3 — CID 45183940

IUPAC1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCOc1cc(CNCc2ccccc2F)ccc1OCC(O)CN1CCCC1
InChIInChI=1S/C22H29FN2O3/c1-27-22-12-17(13-24-14-18-6-2-3-7-20(18)23)8-9-21(22)28-16-19(26)15-25-10-4-5-11-25/h2-3,6-9,12,19,24,26H,4-5,10-11,13-16H2,1H3
InChIKeyLGPJXXJPGDCWLA-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.96
Rot. Bonds10

About 1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol

1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 45183940) has the molecular formula C22H29FN2O3 and a molecular weight of 388.48 g/mol. Its IUPAC name is 1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID45183940
Molecular FormulaC22H29FN2O3
Molecular Weight388.48 g/mol
Exact Mass388.22
IUPAC Name1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCOc1cc(CNCc2ccccc2F)ccc1OCC(O)CN1CCCC1
InChIInChI=1S/C22H29FN2O3/c1-27-22-12-17(13-24-14-18-6-2-3-7-20(18)23)8-9-21(22)28-16-19(26)15-25-10-4-5-11-25/h2-3,6-9,12,19,24,26H,4-5,10-11,13-16H2,1H3
InChIKeyLGPJXXJPGDCWLA-UHFFFAOYSA-N
XLogP2.96
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[5-[[(2,5-difluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 42244130
1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45245507
(2R)-1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 26390841
1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45245131
(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 42303255
1-[5-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 74229800
1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45223808
1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45177902
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
CID 25369320
1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45216893
1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45251722
1-[2-methoxy-4-[[(5-phenyl-1,2-oxazol-3-yl)methylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45180427

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of 1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol (CID 45183940) is 1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol is COc1cc(CNCc2ccccc2F)ccc1OCC(O)CN1CCCC1.
What is the InChIKey of 1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is LGPJXXJPGDCWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O3/c1-27-22-12-17(13-24-14-18-6-2-3-7-20(18)23)8-9-21(22)28-16-19(26)15-25-10-4-5-11-25/h2-3,6-9,12,19,24,26H,4-5,10-11,13-16H2,1H3.
What are the key properties of 1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 388.48 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 45183940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).