1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol

C22H31FN2O3 — CID 45177902

IUPAC1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCCN(CC)CC(O)COc1ccc(CNCc2ccccc2F)cc1OC
InChIInChI=1S/C22H31FN2O3/c1-4-25(5-2)15-19(26)16-28-21-11-10-17(12-22(21)27-3)13-24-14-18-8-6-7-9-20(18)23/h6-12,19,24,26H,4-5,13-16H2,1-3H3
InChIKeyOHELTUDQSDVDFG-UHFFFAOYSA-N
MW390.50 g/mol
LogP3.21
Rot. Bonds12

About 1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol

1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol (PubChem CID 45177902) has the molecular formula C22H31FN2O3 and a molecular weight of 390.50 g/mol. Its IUPAC name is 1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
PubChem CID45177902
Molecular FormulaC22H31FN2O3
Molecular Weight390.50 g/mol
Exact Mass390.23
IUPAC Name1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCCN(CC)CC(O)COc1ccc(CNCc2ccccc2F)cc1OC
InChIInChI=1S/C22H31FN2O3/c1-4-25(5-2)15-19(26)16-28-21-11-10-17(12-22(21)27-3)13-24-14-18-8-6-7-9-20(18)23/h6-12,19,24,26H,4-5,13-16H2,1-3H3
InChIKeyOHELTUDQSDVDFG-UHFFFAOYSA-N
XLogP3.21
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 25365933
1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45211615
(2S)-1-(diethylamino)-3-[2-methoxy-4-[(2-phenylethylamino)methyl]phenoxy]propan-2-ol
CID 26406002
1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45183940
1-(diethylamino)-3-[2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]propan-2-ol
CID 45238338
(2S)-1-(diethylamino)-3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 25482880
N',N'-diethyl-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine
CID 17214986
1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol
CID 26402035
(2R)-1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 26319779
1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45228760
(2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 42528238
1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208030

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The IUPAC name of 1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol (CID 45177902) is 1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol.
What is the SMILES notation for 1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The canonical SMILES for 1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol is CCN(CC)CC(O)COc1ccc(CNCc2ccccc2F)cc1OC.
What is the InChIKey of 1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The InChIKey is OHELTUDQSDVDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O3/c1-4-25(5-2)15-19(26)16-28-21-11-10-17(12-22(21)27-3)13-24-14-18-8-6-7-9-20(18)23/h6-12,19,24,26H,4-5,13-16H2,1-3H3.
What are the key properties of 1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol has a molecular weight of 390.50 g/mol, XLogP of 3.21, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol is sourced from PubChem (CID 45177902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).