1-(2-methylphenoxy)-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol

C21H29NO3S — CID 46007511

IUPAC1-(2-methylphenoxy)-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol
SMILESCc1ccc(CN(CC(O)COc2ccccc2C)CC2CCCO2)s1
InChIInChI=1S/C21H29NO3S/c1-16-6-3-4-8-21(16)25-15-18(23)12-22(13-19-7-5-11-24-19)14-20-10-9-17(2)26-20/h3-4,6,8-10,18-19,23H,5,7,11-15H2,1-2H3
InChIKeyUNZWAHDYXBMIHY-UHFFFAOYSA-N
MW375.53 g/mol
LogP3.79
Rot. Bonds9

About 1-(2-methylphenoxy)-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol

1-(2-methylphenoxy)-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol (PubChem CID 46007511) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is 1-(2-methylphenoxy)-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(2-methylphenoxy)-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol
PubChem CID46007511
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name1-(2-methylphenoxy)-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol
SMILESCc1ccc(CN(CC(O)COc2ccccc2C)CC2CCCO2)s1
InChIInChI=1S/C21H29NO3S/c1-16-6-3-4-8-21(16)25-15-18(23)12-22(13-19-7-5-11-24-19)14-20-10-9-17(2)26-20/h3-4,6,8-10,18-19,23H,5,7,11-15H2,1-2H3
InChIKeyUNZWAHDYXBMIHY-UHFFFAOYSA-N
XLogP3.79
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-methylphenoxy)-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(2-methylphenoxy)-3-[(4-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 98688528
(2S)-1-[(5-methylfuran-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 129419545
(2R)-1-[(5-methylfuran-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93161955
(2R)-1-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98628428
(2S)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 129426977
1-(2-methylphenoxy)-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol
CID 46007466
(2R)-1-(furan-2-ylmethoxy)-3-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 98628427
(2R)-1-[(2-methylphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 129428443
1-[1,3-benzodioxol-5-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007487
1-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 86849360
(2R)-1-[benzyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 129419580
(2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 93099028

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenoxy)-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol?
The IUPAC name of 1-(2-methylphenoxy)-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol (CID 46007511) is 1-(2-methylphenoxy)-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol.
What is the SMILES notation for 1-(2-methylphenoxy)-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol?
The canonical SMILES for 1-(2-methylphenoxy)-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol is Cc1ccc(CN(CC(O)COc2ccccc2C)CC2CCCO2)s1.
What is the InChIKey of 1-(2-methylphenoxy)-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol?
The InChIKey is UNZWAHDYXBMIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-16-6-3-4-8-21(16)25-15-18(23)12-22(13-19-7-5-11-24-19)14-20-10-9-17(2)26-20/h3-4,6,8-10,18-19,23H,5,7,11-15H2,1-2H3.
What are the key properties of 1-(2-methylphenoxy)-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol?
1-(2-methylphenoxy)-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol has a molecular weight of 375.53 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenoxy)-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol is sourced from PubChem (CID 46007511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).