1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride

C17H28ClNO2 — CID 24746910

IUPAC1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
SMILESCc1cc(OCC(O)CN2CCCC2)ccc1C(C)C.Cl
InChIInChI=1S/C17H27NO2.ClH/c1-13(2)17-7-6-16(10-14(17)3)20-12-15(19)11-18-8-4-5-9-18;/h6-7,10,13,15,19H,4-5,8-9,11-12H2,1-3H3;1H
InChIKeyLYOVHNARXNNAQE-UHFFFAOYSA-N
MW313.87 g/mol
LogP3.38
Rot. Bonds6

About 1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride

1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride (PubChem CID 24746910) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is 1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
PubChem CID24746910
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC Name1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
SMILESCc1cc(OCC(O)CN2CCCC2)ccc1C(C)C.Cl
InChIInChI=1S/C17H27NO2.ClH/c1-13(2)17-7-6-16(10-14(17)3)20-12-15(19)11-18-8-4-5-9-18;/h6-7,10,13,15,19H,4-5,8-9,11-12H2,1-3H3;1H
InChIKeyLYOVHNARXNNAQE-UHFFFAOYSA-N
XLogP3.38
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride?
The IUPAC name of 1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride (CID 24746910) is 1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride.
What is the SMILES notation for 1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride?
The canonical SMILES for 1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride is Cc1cc(OCC(O)CN2CCCC2)ccc1C(C)C.Cl.
What is the InChIKey of 1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride?
The InChIKey is LYOVHNARXNNAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.ClH/c1-13(2)17-7-6-16(10-14(17)3)20-12-15(19)11-18-8-4-5-9-18;/h6-7,10,13,15,19H,4-5,8-9,11-12H2,1-3H3;1H.
What are the key properties of 1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride?
1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride has a molecular weight of 313.87 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride is sourced from PubChem (CID 24746910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).