1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol

C17H21NO2S — CID 107644730

IUPAC1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol
SMILESCSc1ccccc1NCC(O)COc1cccc(C)c1
InChIInChI=1S/C17H21NO2S/c1-13-6-5-7-15(10-13)20-12-14(19)11-18-16-8-3-4-9-17(16)21-2/h3-10,14,18-19H,11-12H2,1-2H3
InChIKeySXQAVEVWUIPZBL-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.57
Rot. Bonds7

About 1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol

1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol (PubChem CID 107644730) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol.

Molecular Properties

Compound Name1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol
PubChem CID107644730
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol
SMILESCSc1ccccc1NCC(O)COc1cccc(C)c1
InChIInChI=1S/C17H21NO2S/c1-13-6-5-7-15(10-13)20-12-14(19)11-18-16-8-3-4-9-17(16)21-2/h3-10,14,18-19H,11-12H2,1-2H3
InChIKeySXQAVEVWUIPZBL-UHFFFAOYSA-N
XLogP3.57
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-4-methylanilino)-3-(3-methylphenoxy)propan-2-ol
CID 60900392
1-(4-fluoro-2-iodoanilino)-3-(3-methylphenoxy)propan-2-ol
CID 79759481
1-(2-bromo-5-fluoroanilino)-3-(3-methylphenoxy)propan-2-ol
CID 107635972
1-(4-bromo-2-methylanilino)-3-(3-methylphenoxy)propan-2-ol
CID 60897286
1-(5-bromo-2-chloroanilino)-3-(3-methylphenoxy)propan-2-ol
CID 63492124
1-(2-bromo-5-chloroanilino)-3-(3-methylphenoxy)propan-2-ol
CID 81280088
1-(3-methylphenoxy)-3-[(3-methylquinolin-2-yl)amino]propan-2-ol
CID 167779132
1-(3-bromoanilino)-3-(3-methylphenoxy)propan-2-ol
CID 60898164
1-(3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 4728846
1-(3-methylphenoxy)-3-(quinolin-2-ylamino)propan-2-ol
CID 133300798
1-(2-iodoanilino)-3-(3-methoxyphenoxy)propan-2-ol
CID 60901769
1-(4-chloro-3-methylphenoxy)-3-(2-methylanilino)propan-2-ol
CID 60901313

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol?
The IUPAC name of 1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol (CID 107644730) is 1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol.
What is the SMILES notation for 1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol?
The canonical SMILES for 1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol is CSc1ccccc1NCC(O)COc1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol?
The InChIKey is SXQAVEVWUIPZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-13-6-5-7-15(10-13)20-12-14(19)11-18-16-8-3-4-9-17(16)21-2/h3-10,14,18-19H,11-12H2,1-2H3.
What are the key properties of 1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol?
1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol has a molecular weight of 303.43 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol is sourced from PubChem (CID 107644730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).