1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

C20H34N2O3S — CID 45238272

IUPAC1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CNCCC(C)C)ccc1OCC(O)CN1CCSCC1
InChIInChI=1S/C20H34N2O3S/c1-16(2)6-7-21-13-17-4-5-19(20(12-17)24-3)25-15-18(23)14-22-8-10-26-11-9-22/h4-5,12,16,18,21,23H,6-11,13-15H2,1-3H3
InChIKeyUJGFXHDMQCCYMU-UHFFFAOYSA-N
MW382.57 g/mol
LogP2.62
Rot. Bonds11

About 1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 45238272) has the molecular formula C20H34N2O3S and a molecular weight of 382.57 g/mol. Its IUPAC name is 1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID45238272
Molecular FormulaC20H34N2O3S
Molecular Weight382.57 g/mol
Exact Mass382.23
IUPAC Name1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CNCCC(C)C)ccc1OCC(O)CN1CCSCC1
InChIInChI=1S/C20H34N2O3S/c1-16(2)6-7-21-13-17-4-5-19(20(12-17)24-3)25-15-18(23)14-22-8-10-26-11-9-22/h4-5,12,16,18,21,23H,6-11,13-15H2,1-3H3
InChIKeyUJGFXHDMQCCYMU-UHFFFAOYSA-N
XLogP2.62
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 29216360
1-[2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45230519
(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
1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45246605
(2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97285502
(2R)-1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25297739
(2R)-1-[2-methoxy-4-[(2-propan-2-yloxyethylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 26401319
1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 45208013
(2R)-1-[2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 26405119
(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-(morpholin-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280044

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 45238272) is 1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is COc1cc(CNCCC(C)C)ccc1OCC(O)CN1CCSCC1.
What is the InChIKey of 1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is UJGFXHDMQCCYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3S/c1-16(2)6-7-21-13-17-4-5-19(20(12-17)24-3)25-15-18(23)14-22-8-10-26-11-9-22/h4-5,12,16,18,21,23H,6-11,13-15H2,1-3H3.
What are the key properties of 1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 382.57 g/mol, XLogP of 2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 45238272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).