1-(2-ethylhexoxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol

C17H31NO2S — CID 112726283

IUPAC1-(2-ethylhexoxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol
SMILESCCCCC(CC)COCC(O)CNCc1sccc1C
InChIInChI=1S/C17H31NO2S/c1-4-6-7-15(5-2)12-20-13-16(19)10-18-11-17-14(3)8-9-21-17/h8-9,15-16,18-19H,4-7,10-13H2,1-3H3
InChIKeyRVVGIRJVMNPTFL-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.74
Rot. Bonds12

About 1-(2-ethylhexoxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol

1-(2-ethylhexoxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol (PubChem CID 112726283) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol
PubChem CID112726283
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Name1-(2-ethylhexoxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol
SMILESCCCCC(CC)COCC(O)CNCc1sccc1C
InChIInChI=1S/C17H31NO2S/c1-4-6-7-15(5-2)12-20-13-16(19)10-18-11-17-14(3)8-9-21-17/h8-9,15-16,18-19H,4-7,10-13H2,1-3H3
InChIKeyRVVGIRJVMNPTFL-UHFFFAOYSA-N
XLogP3.74
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethylhexoxy)-3-(2-thiophen-2-ylethylamino)propan-2-ol
CID 60899325
1-(4-methylpentan-2-yloxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol
CID 112726263
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol
CID 112726289
1-[2-(diethylamino)ethylamino]-3-(2-ethylhexoxy)propan-2-ol
CID 60633202
1-(2-ethylhexoxy)-3-(2-methoxypropylamino)propan-2-ol
CID 102698045
4-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]butanamide
CID 60909126
methyl 2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]acetate
CID 60902673
CID 88753128
CID 88753128
1-(2-ethylhexoxy)-3-[2-(2-methylprop-2-enoxy)ethylamino]propan-2-ol
CID 114467652
2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethyl carbamate
CID 83209198
1-(2-ethylhexoxy)-3-(4-iodoanilino)propan-2-ol
CID 63489545
1-(2-ethylhexoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211866

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol?
The IUPAC name of 1-(2-ethylhexoxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol (CID 112726283) is 1-(2-ethylhexoxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol.
What is the SMILES notation for 1-(2-ethylhexoxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol?
The canonical SMILES for 1-(2-ethylhexoxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol is CCCCC(CC)COCC(O)CNCc1sccc1C.
What is the InChIKey of 1-(2-ethylhexoxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol?
The InChIKey is RVVGIRJVMNPTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-4-6-7-15(5-2)12-20-13-16(19)10-18-11-17-14(3)8-9-21-17/h8-9,15-16,18-19H,4-7,10-13H2,1-3H3.
What are the key properties of 1-(2-ethylhexoxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol?
1-(2-ethylhexoxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol has a molecular weight of 313.51 g/mol, XLogP of 3.74, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol is sourced from PubChem (CID 112726283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).