(2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol

C17H28NO2+ — CID 7460208

IUPAC(2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol
SMILESCc1cc(OC[C@@H](O)C[NH+]2CCCC2)ccc1C(C)C
InChIInChI=1S/C17H27NO2/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/p+1/t15-/m0/s1
InChIKeyLSNORDNYLOEQHB-HNNXBMFYSA-O
MW278.42 g/mol
LogP1.54
Rot. Bonds6

About (2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol

(2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol (PubChem CID 7460208) has the molecular formula C17H28NO2+ and a molecular weight of 278.42 g/mol. Its IUPAC name is (2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol
PubChem CID7460208
Molecular FormulaC17H28NO2+
Molecular Weight278.42 g/mol
Exact Mass278.21
IUPAC Name(2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol
SMILESCc1cc(OC[C@@H](O)C[NH+]2CCCC2)ccc1C(C)C
InChIInChI=1S/C17H27NO2/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/p+1/t15-/m0/s1
InChIKeyLSNORDNYLOEQHB-HNNXBMFYSA-O
XLogP1.54
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol with MolForge

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Related Compounds

(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 6952514
(2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 2134492
1-(dimethylamino)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 3719845
(2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 9159080
1-(diethylamino)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 4597513
1-(methylamino)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 43188013
1-(diethylamino)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 45124676
1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 2853018
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol
CID 6945119
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 6544613
1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 4743198
(2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2134526

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol (CID 7460208) is (2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol is Cc1cc(OC[C@@H](O)C[NH+]2CCCC2)ccc1C(C)C.
What is the InChIKey of (2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol?
The InChIKey is LSNORDNYLOEQHB-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H27NO2/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/p+1/t15-/m0/s1.
What are the key properties of (2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol?
(2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol has a molecular weight of 278.42 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol is sourced from PubChem (CID 7460208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).