1-(2,4-dichlorophenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol

C17H27Cl2NO2 — CID 2918568

IUPAC1-(2,4-dichlorophenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
SMILESCC(C)(C)CC(C)(C)NCC(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H27Cl2NO2/c1-16(2,3)11-17(4,5)20-9-13(21)10-22-15-7-6-12(18)8-14(15)19/h6-8,13,20-21H,9-11H2,1-5H3
InChIKeyLGSFGFSFIHSWAC-UHFFFAOYSA-N
MW348.31 g/mol
LogP4.54
Rot. Bonds7

About 1-(2,4-dichlorophenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol

1-(2,4-dichlorophenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol (PubChem CID 2918568) has the molecular formula C17H27Cl2NO2 and a molecular weight of 348.31 g/mol. Its IUPAC name is 1-(2,4-dichlorophenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,4-dichlorophenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
PubChem CID2918568
Molecular FormulaC17H27Cl2NO2
Molecular Weight348.31 g/mol
Exact Mass347.14
IUPAC Name1-(2,4-dichlorophenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
SMILESCC(C)(C)CC(C)(C)NCC(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H27Cl2NO2/c1-16(2,3)11-17(4,5)20-9-13(21)10-22-15-7-6-12(18)8-14(15)19/h6-8,13,20-21H,9-11H2,1-5H3
InChIKeyLGSFGFSFIHSWAC-UHFFFAOYSA-N
XLogP4.54
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(2,4-dichlorophenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol (CID 2918568) is 1-(2,4-dichlorophenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(2,4-dichlorophenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(2,4-dichlorophenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol is CC(C)(C)CC(C)(C)NCC(O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol?
The InChIKey is LGSFGFSFIHSWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl2NO2/c1-16(2,3)11-17(4,5)20-9-13(21)10-22-15-7-6-12(18)8-14(15)19/h6-8,13,20-21H,9-11H2,1-5H3.
What are the key properties of 1-(2,4-dichlorophenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol?
1-(2,4-dichlorophenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol has a molecular weight of 348.31 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol is sourced from PubChem (CID 2918568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).