3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol

C14H21Cl2NO3S — CID 106160479

IUPAC3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCC(O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H21Cl2NO3S/c1-9(14(7-18)21-2)17-6-10(19)8-20-11-3-4-12(15)13(16)5-11/h3-5,9-10,14,17-19H,6-8H2,1-2H3
InChIKeyZPGDFDXHQKXFMV-UHFFFAOYSA-N
MW354.30 g/mol
LogP2.44
Rot. Bonds9

About 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol

3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol (PubChem CID 106160479) has the molecular formula C14H21Cl2NO3S and a molecular weight of 354.30 g/mol. Its IUPAC name is 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol
PubChem CID106160479
Molecular FormulaC14H21Cl2NO3S
Molecular Weight354.30 g/mol
Exact Mass353.06
IUPAC Name3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCC(O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H21Cl2NO3S/c1-9(14(7-18)21-2)17-6-10(19)8-20-11-3-4-12(15)13(16)5-11/h3-5,9-10,14,17-19H,6-8H2,1-2H3
InChIKeyZPGDFDXHQKXFMV-UHFFFAOYSA-N
XLogP2.44
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol with MolForge

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Related Compounds

4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile
CID 106160490
3-(3,4-dichlorophenoxy)propane-1,2-diol
CID 78931944
1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 114416471
1-(3,4-dichlorophenoxy)-3-(2-methylpropoxyamino)propan-2-ol
CID 82715506
1-(4-chloro-3-methylphenoxy)-3-(3-methylpentan-2-ylamino)propan-2-ol
CID 61463569
3-(3,4-dichlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103867190
1-(3,4-dichlorophenoxy)-3-(dicyclopropylmethylamino)propan-2-ol
CID 60713365
1-(4-chloro-3-ethylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 43247705
1-(3,4-dichlorophenoxy)-3-(4-propan-2-ylanilino)propan-2-ol
CID 2725828
1-(3,4-dichlorophenoxy)-3-[(2,2-dimethylcyclopropyl)amino]propan-2-ol
CID 61223730
3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 103785111
1-(3,4-dichlorophenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106188238

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol (CID 106160479) is 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NCC(O)COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is ZPGDFDXHQKXFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NO3S/c1-9(14(7-18)21-2)17-6-10(19)8-20-11-3-4-12(15)13(16)5-11/h3-5,9-10,14,17-19H,6-8H2,1-2H3.
What are the key properties of 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol?
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 354.30 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106160479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).