(2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol

C21H32N2O3S — CID 42528238

IUPAC(2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCCN(CC)C[C@H](O)COc1cc(CNCc2ccc(C)s2)ccc1OC
InChIInChI=1S/C21H32N2O3S/c1-5-23(6-2)14-18(24)15-26-21-11-17(8-10-20(21)25-4)12-22-13-19-9-7-16(3)27-19/h7-11,18,22,24H,5-6,12-15H2,1-4H3/t18-/m0/s1
InChIKeyQYLOPIJTEBBMFZ-SFHVURJKSA-N
MW392.57 g/mol
LogP3.44
Rot. Bonds12

About (2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol

(2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol (PubChem CID 42528238) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is (2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol
PubChem CID42528238
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name(2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCCN(CC)C[C@H](O)COc1cc(CNCc2ccc(C)s2)ccc1OC
InChIInChI=1S/C21H32N2O3S/c1-5-23(6-2)14-18(24)15-26-21-11-17(8-10-20(21)25-4)12-22-13-19-9-7-16(3)27-19/h7-11,18,22,24H,5-6,12-15H2,1-4H3/t18-/m0/s1
InChIKeyQYLOPIJTEBBMFZ-SFHVURJKSA-N
XLogP3.44
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1-(diethylamino)-3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 25482880
1-[5-[(cyclobutylamino)methyl]-2-methoxyphenoxy]-3-(diethylamino)propan-2-ol
CID 45208012
1-(diethylamino)-3-[2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]propan-2-ol
CID 45238338
1-(diethylamino)-3-[2-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]methyl]phenoxy]propan-2-ol
CID 45240923
(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-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45177902
4-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol
CID 42381664
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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol (CID 42528238) is (2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol is CCN(CC)C[C@H](O)COc1cc(CNCc2ccc(C)s2)ccc1OC.
What is the InChIKey of (2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol?
The InChIKey is QYLOPIJTEBBMFZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-5-23(6-2)14-18(24)15-26-21-11-17(8-10-20(21)25-4)12-22-13-19-9-7-16(3)27-19/h7-11,18,22,24H,5-6,12-15H2,1-4H3/t18-/m0/s1.
What are the key properties of (2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol?
(2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 392.57 g/mol, XLogP of 3.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 42528238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).