1-(4-chloro-3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride

C15H23Cl2NO2 — CID 2874868

IUPAC1-(4-chloro-3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
SMILESCc1cc(OCC(O)CN2CCCC2)cc(C)c1Cl.Cl
InChIInChI=1S/C15H22ClNO2.ClH/c1-11-7-14(8-12(2)15(11)16)19-10-13(18)9-17-5-3-4-6-17;/h7-8,13,18H,3-6,9-10H2,1-2H3;1H
InChIKeyXYBPUFRIPGIZPV-UHFFFAOYSA-N
MW320.26 g/mol
LogP3.21
Rot. Bonds5

About 1-(4-chloro-3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride

1-(4-chloro-3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride (PubChem CID 2874868) has the molecular formula C15H23Cl2NO2 and a molecular weight of 320.26 g/mol. Its IUPAC name is 1-(4-chloro-3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-chloro-3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
PubChem CID2874868
Molecular FormulaC15H23Cl2NO2
Molecular Weight320.26 g/mol
Exact Mass319.11
IUPAC Name1-(4-chloro-3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
SMILESCc1cc(OCC(O)CN2CCCC2)cc(C)c1Cl.Cl
InChIInChI=1S/C15H22ClNO2.ClH/c1-11-7-14(8-12(2)15(11)16)19-10-13(18)9-17-5-3-4-6-17;/h7-8,13,18H,3-6,9-10H2,1-2H3;1H
InChIKeyXYBPUFRIPGIZPV-UHFFFAOYSA-N
XLogP3.21
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride?
The IUPAC name of 1-(4-chloro-3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride (CID 2874868) is 1-(4-chloro-3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride.
What is the SMILES notation for 1-(4-chloro-3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride?
The canonical SMILES for 1-(4-chloro-3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride is Cc1cc(OCC(O)CN2CCCC2)cc(C)c1Cl.Cl.
What is the InChIKey of 1-(4-chloro-3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride?
The InChIKey is XYBPUFRIPGIZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2.ClH/c1-11-7-14(8-12(2)15(11)16)19-10-13(18)9-17-5-3-4-6-17;/h7-8,13,18H,3-6,9-10H2,1-2H3;1H.
What are the key properties of 1-(4-chloro-3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride?
1-(4-chloro-3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride has a molecular weight of 320.26 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride is sourced from PubChem (CID 2874868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).