(2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol

C19H33N3O3S — CID 29216360

IUPAC(2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CNCCN(C)C)ccc1OC[C@H](O)CN1CCSCC1
InChIInChI=1S/C19H33N3O3S/c1-21(2)7-6-20-13-16-4-5-18(19(12-16)24-3)25-15-17(23)14-22-8-10-26-11-9-22/h4-5,12,17,20,23H,6-11,13-15H2,1-3H3/t17-/m1/s1
InChIKeyHTCRMCQLVYBMSO-QGZVFWFLSA-N
MW383.56 g/mol
LogP1.13
Rot. Bonds11

About (2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol

(2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 29216360) has the molecular formula C19H33N3O3S and a molecular weight of 383.56 g/mol. Its IUPAC name is (2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID29216360
Molecular FormulaC19H33N3O3S
Molecular Weight383.56 g/mol
Exact Mass383.22
IUPAC Name(2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CNCCN(C)C)ccc1OC[C@H](O)CN1CCSCC1
InChIInChI=1S/C19H33N3O3S/c1-21(2)7-6-20-13-16-4-5-18(19(12-16)24-3)25-15-17(23)14-22-8-10-26-11-9-22/h4-5,12,17,20,23H,6-11,13-15H2,1-3H3/t17-/m1/s1
InChIKeyHTCRMCQLVYBMSO-QGZVFWFLSA-N
XLogP1.13
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45238272
1-[2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45230519
1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45246605
(2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 29024130
(2R)-1-[4-[[2-(furan-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 26412645
(2R)-1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25297739
1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 45208013
(2S)-1-[2-methoxy-4-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 42197241
(2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97285502
(2R)-1-[2-methoxy-4-[(2-propan-2-yloxyethylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 26401319
(2S)-1-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280044
1-[4-(ethylaminomethyl)-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 45240559

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of (2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 29216360) is (2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for (2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for (2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol is COc1cc(CNCCN(C)C)ccc1OC[C@H](O)CN1CCSCC1.
What is the InChIKey of (2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is HTCRMCQLVYBMSO-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H33N3O3S/c1-21(2)7-6-20-13-16-4-5-18(19(12-16)24-3)25-15-17(23)14-22-8-10-26-11-9-22/h4-5,12,17,20,23H,6-11,13-15H2,1-3H3/t17-/m1/s1.
What are the key properties of (2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
(2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 383.56 g/mol, XLogP of 1.13, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 29216360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).