1-[4-(2-aminoethyl)phenoxy]-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol

C21H26N2O3S — CID 70165034

IUPAC1-[4-(2-aminoethyl)phenoxy]-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol
SMILESNCCc1ccc(OCC(O)COc2ccc(C=C3CNCS3)cc2)cc1
InChIInChI=1S/C21H26N2O3S/c22-10-9-16-1-5-19(6-2-16)25-13-18(24)14-26-20-7-3-17(4-8-20)11-21-12-23-15-27-21/h1-8,11,18,23-24H,9-10,12-15,22H2
InChIKeyBNUQDPVGHGMCRS-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.64
Rot. Bonds9

About 1-[4-(2-aminoethyl)phenoxy]-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol

1-[4-(2-aminoethyl)phenoxy]-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol (PubChem CID 70165034) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)phenoxy]-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)phenoxy]-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol
PubChem CID70165034
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-[4-(2-aminoethyl)phenoxy]-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol
SMILESNCCc1ccc(OCC(O)COc2ccc(C=C3CNCS3)cc2)cc1
InChIInChI=1S/C21H26N2O3S/c22-10-9-16-1-5-19(6-2-16)25-13-18(24)14-26-20-7-3-17(4-8-20)11-21-12-23-15-27-21/h1-8,11,18,23-24H,9-10,12-15,22H2
InChIKeyBNUQDPVGHGMCRS-UHFFFAOYSA-N
XLogP2.64
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2-aminoethyl)phenoxy]-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(3,4-dichloro-2-propylphenoxy)-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol
CID 70166618
1-[4-(2-aminoethyl)phenoxy]pent-4-en-2-ol
CID 118016842
(5E)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine
CID 66926885
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403
2-[4-(2-methylbutoxy)phenyl]ethanamine
CID 62105840
(2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 34178474
1-(4-aminophenoxy)-3-(4-iodophenoxy)propan-2-ol
CID 62269697
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 126581077
3-[4-(2-aminoethyl)phenoxy]butan-2-ol
CID 106940166
2-[4-(dimethylphosphorylmethoxy)phenyl]ethanamine
CID 54076890
2-[4-(3-methylbutoxy)phenyl]ethanamine
CID 16786544

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)phenoxy]-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[4-(2-aminoethyl)phenoxy]-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol (CID 70165034) is 1-[4-(2-aminoethyl)phenoxy]-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[4-(2-aminoethyl)phenoxy]-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[4-(2-aminoethyl)phenoxy]-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol is NCCc1ccc(OCC(O)COc2ccc(C=C3CNCS3)cc2)cc1.
What is the InChIKey of 1-[4-(2-aminoethyl)phenoxy]-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol?
The InChIKey is BNUQDPVGHGMCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c22-10-9-16-1-5-19(6-2-16)25-13-18(24)14-26-20-7-3-17(4-8-20)11-21-12-23-15-27-21/h1-8,11,18,23-24H,9-10,12-15,22H2.
What are the key properties of 1-[4-(2-aminoethyl)phenoxy]-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol?
1-[4-(2-aminoethyl)phenoxy]-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol has a molecular weight of 386.52 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)phenoxy]-3-[4-(1,3-thiazolidin-5-ylidenemethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 70165034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).