1-(3-chloro-2-propan-2-yloxyphenyl)-2-(dimethylamino)ethanol

C13H20ClNO2 — CID 22401540

IUPAC1-(3-chloro-2-propan-2-yloxyphenyl)-2-(dimethylamino)ethanol
SMILESCC(C)Oc1c(Cl)cccc1C(O)CN(C)C
InChIInChI=1S/C13H20ClNO2/c1-9(2)17-13-10(6-5-7-11(13)14)12(16)8-15(3)4/h5-7,9,12,16H,8H2,1-4H3
InChIKeyWOLJFHGDYNMEIX-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.72
Rot. Bonds5

About 1-(3-chloro-2-propan-2-yloxyphenyl)-2-(dimethylamino)ethanol

1-(3-chloro-2-propan-2-yloxyphenyl)-2-(dimethylamino)ethanol (PubChem CID 22401540) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 1-(3-chloro-2-propan-2-yloxyphenyl)-2-(dimethylamino)ethanol.

Molecular Properties

Compound Name1-(3-chloro-2-propan-2-yloxyphenyl)-2-(dimethylamino)ethanol
PubChem CID22401540
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name1-(3-chloro-2-propan-2-yloxyphenyl)-2-(dimethylamino)ethanol
SMILESCC(C)Oc1c(Cl)cccc1C(O)CN(C)C
InChIInChI=1S/C13H20ClNO2/c1-9(2)17-13-10(6-5-7-11(13)14)12(16)8-15(3)4/h5-7,9,12,16H,8H2,1-4H3
InChIKeyWOLJFHGDYNMEIX-UHFFFAOYSA-N
XLogP2.72
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-propan-2-yloxyphenyl)-2-(dimethylamino)ethanol?
The IUPAC name of 1-(3-chloro-2-propan-2-yloxyphenyl)-2-(dimethylamino)ethanol (CID 22401540) is 1-(3-chloro-2-propan-2-yloxyphenyl)-2-(dimethylamino)ethanol.
What is the SMILES notation for 1-(3-chloro-2-propan-2-yloxyphenyl)-2-(dimethylamino)ethanol?
The canonical SMILES for 1-(3-chloro-2-propan-2-yloxyphenyl)-2-(dimethylamino)ethanol is CC(C)Oc1c(Cl)cccc1C(O)CN(C)C.
What is the InChIKey of 1-(3-chloro-2-propan-2-yloxyphenyl)-2-(dimethylamino)ethanol?
The InChIKey is WOLJFHGDYNMEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-9(2)17-13-10(6-5-7-11(13)14)12(16)8-15(3)4/h5-7,9,12,16H,8H2,1-4H3.
What are the key properties of 1-(3-chloro-2-propan-2-yloxyphenyl)-2-(dimethylamino)ethanol?
1-(3-chloro-2-propan-2-yloxyphenyl)-2-(dimethylamino)ethanol has a molecular weight of 257.76 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-propan-2-yloxyphenyl)-2-(dimethylamino)ethanol is sourced from PubChem (CID 22401540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).