[(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium

C21H30NO2+ — CID 7482163

IUPAC[(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium
SMILESC[C@@H]([NH2+]C[C@H](O)COc1ccccc1C(C)(C)C)c1ccccc1
InChIInChI=1S/C21H29NO2/c1-16(17-10-6-5-7-11-17)22-14-18(23)15-24-20-13-9-8-12-19(20)21(2,3)4/h5-13,16,18,22-23H,14-15H2,1-4H3/p+1/t16-,18+/m1/s1
InChIKeyQCDAHAHOFXFTEW-AEFFLSMTSA-O
MW328.48 g/mol
LogP3.05
Rot. Bonds7

About [(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium

[(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium (PubChem CID 7482163) has the molecular formula C21H30NO2+ and a molecular weight of 328.48 g/mol. Its IUPAC name is [(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium.

Molecular Properties

Compound Name[(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium
PubChem CID7482163
Molecular FormulaC21H30NO2+
Molecular Weight328.48 g/mol
Exact Mass328.23
IUPAC Name[(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium
SMILESC[C@@H]([NH2+]C[C@H](O)COc1ccccc1C(C)(C)C)c1ccccc1
InChIInChI=1S/C21H29NO2/c1-16(17-10-6-5-7-11-17)22-14-18(23)15-24-20-13-9-8-12-19(20)21(2,3)4/h5-13,16,18,22-23H,14-15H2,1-4H3/p+1/t16-,18+/m1/s1
InChIKeyQCDAHAHOFXFTEW-AEFFLSMTSA-O
XLogP3.05
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium
CID 7482041
1-(2-tert-butylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride
CID 21237866
[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium
CID 7733701
[(2S)-2-hydroxy-3-(4-propylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium
CID 6957345
[(2S)-2,3-dihydroxypropyl]-[(1S)-1-phenylethyl]azanium
CID 2102063
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
1-(2-tert-butylphenoxy)propan-2-amine
CID 16795188
[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium
CID 6988816
[(2R)-2-hydroxy-2-phenylethyl]-[(1R)-1-phenylethyl]azanium
CID 2102131
[(1R)-1-(3-chlorophenyl)ethyl]-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]azanium
CID 2520203
(2-tert-butylphenyl)-phenylmethanol
CID 19438357
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol
CID 30050572

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium?
The IUPAC name of [(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium (CID 7482163) is [(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium.
What is the SMILES notation for [(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium?
The canonical SMILES for [(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium is C[C@@H]([NH2+]C[C@H](O)COc1ccccc1C(C)(C)C)c1ccccc1.
What is the InChIKey of [(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium?
The InChIKey is QCDAHAHOFXFTEW-AEFFLSMTSA-O. The full InChI is InChI=1S/C21H29NO2/c1-16(17-10-6-5-7-11-17)22-14-18(23)15-24-20-13-9-8-12-19(20)21(2,3)4/h5-13,16,18,22-23H,14-15H2,1-4H3/p+1/t16-,18+/m1/s1.
What are the key properties of [(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium?
[(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium has a molecular weight of 328.48 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium is sourced from PubChem (CID 7482163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).