1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride

C16H25ClNO2- — CID 21237689

IUPAC1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
SMILESCC(C)c1ccc(OCC(O)CN2CCCC2)cc1.[Cl-]
InChIInChI=1S/C16H25NO2.ClH/c1-13(2)14-5-7-16(8-6-14)19-12-15(18)11-17-9-3-4-10-17;/h5-8,13,15,18H,3-4,9-12H2,1-2H3;1H/p-1
InChIKeyZJRRQULSBAOWLR-UHFFFAOYSA-M
MW298.83 g/mol
LogP-0.35
Rot. Bonds6

About 1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride

1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride (PubChem CID 21237689) has the molecular formula C16H25ClNO2- and a molecular weight of 298.83 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride.

Molecular Properties

Compound Name1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
PubChem CID21237689
Molecular FormulaC16H25ClNO2-
Molecular Weight298.83 g/mol
Exact Mass298.16
IUPAC Name1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
SMILESCC(C)c1ccc(OCC(O)CN2CCCC2)cc1.[Cl-]
InChIInChI=1S/C16H25NO2.ClH/c1-13(2)14-5-7-16(8-6-14)19-12-15(18)11-17-9-3-4-10-17;/h5-8,13,15,18H,3-4,9-12H2,1-2H3;1H/p-1
InChIKeyZJRRQULSBAOWLR-UHFFFAOYSA-M
XLogP-0.35
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.83
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 51623853
(2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 51975381
1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol
CID 43865760
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53352692
1-(4-aminophenoxy)-3-(azocan-1-yl)propan-2-ol
CID 43364549
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 1109343
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065755
1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 2882133
1-(2,6-dimethylmorpholin-4-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol chloride
CID 21237688
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
CID 1039038

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride?
The IUPAC name of 1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride (CID 21237689) is 1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride.
What is the SMILES notation for 1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride?
The canonical SMILES for 1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride is CC(C)c1ccc(OCC(O)CN2CCCC2)cc1.[Cl-].
What is the InChIKey of 1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride?
The InChIKey is ZJRRQULSBAOWLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H25NO2.ClH/c1-13(2)14-5-7-16(8-6-14)19-12-15(18)11-17-9-3-4-10-17;/h5-8,13,15,18H,3-4,9-12H2,1-2H3;1H/p-1.
What are the key properties of 1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride?
1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride has a molecular weight of 298.83 g/mol, XLogP of -0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride is sourced from PubChem (CID 21237689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).