(2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol

C23H33FN2O3 — CID 25365933

IUPAC(2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCCN(CC)C[C@H](O)COc1cc(CNCCc2ccccc2F)ccc1OC
InChIInChI=1S/C23H33FN2O3/c1-4-26(5-2)16-20(27)17-29-23-14-18(10-11-22(23)28-3)15-25-13-12-19-8-6-7-9-21(19)24/h6-11,14,20,25,27H,4-5,12-13,15-17H2,1-3H3/t20-/m0/s1
InChIKeyAJOCWEDHWPVJFO-FQEVSTJZSA-N
MW404.53 g/mol
LogP3.25
Rot. Bonds13

About (2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol

(2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol (PubChem CID 25365933) has the molecular formula C23H33FN2O3 and a molecular weight of 404.53 g/mol. Its IUPAC name is (2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
PubChem CID25365933
Molecular FormulaC23H33FN2O3
Molecular Weight404.53 g/mol
Exact Mass404.25
IUPAC Name(2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCCN(CC)C[C@H](O)COc1cc(CNCCc2ccccc2F)ccc1OC
InChIInChI=1S/C23H33FN2O3/c1-4-26(5-2)16-20(27)17-29-23-14-18(10-11-22(23)28-3)15-25-13-12-19-8-6-7-9-21(19)24/h6-11,14,20,25,27H,4-5,12-13,15-17H2,1-3H3/t20-/m0/s1
InChIKeyAJOCWEDHWPVJFO-FQEVSTJZSA-N
XLogP3.25
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol with MolForge

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Related Compounds

1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45211615
1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45177902
(2S)-1-(diethylamino)-3-[2-methoxy-4-[(2-phenylethylamino)methyl]phenoxy]propan-2-ol
CID 26406002
1-(diethylamino)-3-[2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]propan-2-ol
CID 45238338
(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-[5-[(cyclobutylamino)methyl]-2-methoxyphenoxy]-3-(diethylamino)propan-2-ol
CID 45208012
1-(diethylamino)-3-[4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45229922
(2S)-1-(diethylamino)-3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 25482880
4-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol
CID 42381664
N',N'-diethyl-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine
CID 17214986

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol (CID 25365933) is (2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol is CCN(CC)C[C@H](O)COc1cc(CNCCc2ccccc2F)ccc1OC.
What is the InChIKey of (2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The InChIKey is AJOCWEDHWPVJFO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H33FN2O3/c1-4-26(5-2)16-20(27)17-29-23-14-18(10-11-22(23)28-3)15-25-13-12-19-8-6-7-9-21(19)24/h6-11,14,20,25,27H,4-5,12-13,15-17H2,1-3H3/t20-/m0/s1.
What are the key properties of (2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
(2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol has a molecular weight of 404.53 g/mol, XLogP of 3.25, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol is sourced from PubChem (CID 25365933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).