1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol

C23H31FN2O3 — CID 45245076

IUPAC1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCOc1ccc(CNCCc2cccc(F)c2)cc1OCC(O)CN1CCCC1
InChIInChI=1S/C23H31FN2O3/c1-28-22-8-7-19(15-25-10-9-18-5-4-6-20(24)13-18)14-23(22)29-17-21(27)16-26-11-2-3-12-26/h4-8,13-14,21,25,27H,2-3,9-12,15-17H2,1H3
InChIKeyFOKOMHFUPXMYRN-UHFFFAOYSA-N
MW402.51 g/mol
LogP3.00
Rot. Bonds11

About 1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol

1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 45245076) has the molecular formula C23H31FN2O3 and a molecular weight of 402.51 g/mol. Its IUPAC name is 1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID45245076
Molecular FormulaC23H31FN2O3
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC Name1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCOc1ccc(CNCCc2cccc(F)c2)cc1OCC(O)CN1CCCC1
InChIInChI=1S/C23H31FN2O3/c1-28-22-8-7-19(15-25-10-9-18-5-4-6-20(24)13-18)14-23(22)29-17-21(27)16-26-11-2-3-12-26/h4-8,13-14,21,25,27H,2-3,9-12,15-17H2,1H3
InChIKeyFOKOMHFUPXMYRN-UHFFFAOYSA-N
XLogP3.00
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45223808
1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45222649
1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45245507
1-[2-methoxy-5-[(2-phenylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45216188
1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45181161
4-[2-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]phenol
CID 45226282
1-[5-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 74229800
1-[2-methoxy-5-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45243995
1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45243275
1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45242332
1-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45192086
(2R)-1-[5-[[(2,5-difluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 42244130

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of 1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol (CID 45245076) is 1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol is COc1ccc(CNCCc2cccc(F)c2)cc1OCC(O)CN1CCCC1.
What is the InChIKey of 1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is FOKOMHFUPXMYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O3/c1-28-22-8-7-19(15-25-10-9-18-5-4-6-20(24)13-18)14-23(22)29-17-21(27)16-26-11-2-3-12-26/h4-8,13-14,21,25,27H,2-3,9-12,15-17H2,1H3.
What are the key properties of 1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 402.51 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 45245076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).