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

C14H21Cl2NO3S — CID 106247232

IUPAC1-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNCC(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H21Cl2NO3S/c1-14(19,9-21-2)8-17-6-11(18)7-20-13-4-3-10(15)5-12(13)16/h3-5,11,17-19H,6-9H2,1-2H3
InChIKeyLWNOPHJBFCYONP-UHFFFAOYSA-N
MW354.30 g/mol
LogP2.44
Rot. Bonds9

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

1-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol (PubChem CID 106247232) has the molecular formula C14H21Cl2NO3S and a molecular weight of 354.30 g/mol. Its IUPAC name is 1-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
PubChem CID106247232
Molecular FormulaC14H21Cl2NO3S
Molecular Weight354.30 g/mol
Exact Mass353.06
IUPAC Name1-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNCC(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H21Cl2NO3S/c1-14(19,9-21-2)8-17-6-11(18)7-20-13-4-3-10(15)5-12(13)16/h3-5,11,17-19H,6-9H2,1-2H3
InChIKeyLWNOPHJBFCYONP-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

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Related Compounds

3-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropane-1,2-diol
CID 66185309
1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247148
1-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247000
1-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247300
1-(2,4-dichlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635350
1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247253
1-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-4-methylpentan-2-ol
CID 107152413
1-(2-aminoethylamino)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 62140528
2-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 3412619
1-(2,4-dichlorophenoxy)-3-[2-(dimethylamino)ethylamino]propan-2-ol
CID 60635084
1-(2,4-dichlorophenoxy)-3-(2-ethoxyethylamino)propan-2-ol
CID 54938687
3-[[[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]amino]methyl]pentan-3-ol
CID 65111839

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The IUPAC name of 1-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol (CID 106247232) is 1-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 1-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol is CSCC(C)(O)CNCC(O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The InChIKey is LWNOPHJBFCYONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NO3S/c1-14(19,9-21-2)8-17-6-11(18)7-20-13-4-3-10(15)5-12(13)16/h3-5,11,17-19H,6-9H2,1-2H3.
What are the key properties of 1-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol?
1-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-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 1-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 106247232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).