2-ethyl-2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol

C12H21NO2S — CID 103880567

IUPAC2-ethyl-2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol
SMILESCCc1ccc(CNC(CC)(CO)CO)s1
InChIInChI=1S/C12H21NO2S/c1-3-10-5-6-11(16-10)7-13-12(4-2,8-14)9-15/h5-6,13-15H,3-4,7-9H2,1-2H3
InChIKeyVFOZCTKXTJDSSN-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.53
Rot. Bonds7

About 2-ethyl-2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol

2-ethyl-2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol (PubChem CID 103880567) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 2-ethyl-2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol
PubChem CID103880567
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name2-ethyl-2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol
SMILESCCc1ccc(CNC(CC)(CO)CO)s1
InChIInChI=1S/C12H21NO2S/c1-3-10-5-6-11(16-10)7-13-12(4-2,8-14)9-15/h5-6,13-15H,3-4,7-9H2,1-2H3
InChIKeyVFOZCTKXTJDSSN-UHFFFAOYSA-N
XLogP1.53
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-2-[(5-phenylthiophen-2-yl)methylamino]propane-1,3-diol
CID 103880591
5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile
CID 115675892
2-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)methylamino]propane-1,3-diol
CID 914020
methyl 2-[5-[(3-ethylpentan-3-ylamino)methyl]thiophen-2-yl]acetate
CID 82894379
2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylpropane-1,3-diol
CID 103527285
N-[(5-ethylthiophen-2-yl)methyl]hydroxylamine
CID 82686078
2,5-diethylthiophene
CID 521294
2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol
CID 65312373
2-ethyl-2-[(5-iodofuran-2-yl)methylamino]propane-1,3-diol
CID 107864899
2-ethyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]propane-1,3-diol
CID 113344550
2-amino-N-[(5-ethylthiophen-2-yl)methyl]-2-methylpropanamide
CID 103630100
2-[[4-(dimethylamino)phenyl]methylamino]-2-ethylpropane-1,3-diol
CID 113344548

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol (CID 103880567) is 2-ethyl-2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol is CCc1ccc(CNC(CC)(CO)CO)s1.
What is the InChIKey of 2-ethyl-2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol?
The InChIKey is VFOZCTKXTJDSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-3-10-5-6-11(16-10)7-13-12(4-2,8-14)9-15/h5-6,13-15H,3-4,7-9H2,1-2H3.
What are the key properties of 2-ethyl-2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol?
2-ethyl-2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol has a molecular weight of 243.37 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol is sourced from PubChem (CID 103880567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).