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

C18H31NO3S — CID 24713512

IUPAC1-[(2-methylpropan-2-yl)oxy]-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol
SMILESCc1ccc(CN(CC(O)COC(C)(C)C)CC2CCCO2)s1
InChIInChI=1S/C18H31NO3S/c1-14-7-8-17(23-14)12-19(11-16-6-5-9-21-16)10-15(20)13-22-18(2,3)4/h7-8,15-16,20H,5-6,9-13H2,1-4H3
InChIKeyRIONRBYLHQAFAM-UHFFFAOYSA-N
MW341.52 g/mol
LogP3.21
Rot. Bonds8

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

1-[(2-methylpropan-2-yl)oxy]-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol (PubChem CID 24713512) has the molecular formula C18H31NO3S and a molecular weight of 341.52 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol
PubChem CID24713512
Molecular FormulaC18H31NO3S
Molecular Weight341.52 g/mol
Exact Mass341.20
IUPAC Name1-[(2-methylpropan-2-yl)oxy]-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol
SMILESCc1ccc(CN(CC(O)COC(C)(C)C)CC2CCCO2)s1
InChIInChI=1S/C18H31NO3S/c1-14-7-8-17(23-14)12-19(11-16-6-5-9-21-16)10-15(20)13-22-18(2,3)4/h7-8,15-16,20H,5-6,9-13H2,1-4H3
InChIKeyRIONRBYLHQAFAM-UHFFFAOYSA-N
XLogP3.21
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol (CID 24713512) is 1-[(2-methylpropan-2-yl)oxy]-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol is Cc1ccc(CN(CC(O)COC(C)(C)C)CC2CCCO2)s1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol?
The InChIKey is RIONRBYLHQAFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3S/c1-14-7-8-17(23-14)12-19(11-16-6-5-9-21-16)10-15(20)13-22-18(2,3)4/h7-8,15-16,20H,5-6,9-13H2,1-4H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol?
1-[(2-methylpropan-2-yl)oxy]-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol has a molecular weight of 341.52 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol is sourced from PubChem (CID 24713512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).