[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium

C21H30NO2+ — CID 7482041

IUPAC[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+]C[C@@H](O)COc1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C21H29NO2/c1-16(17-8-6-5-7-9-17)22-14-19(23)15-24-20-12-10-18(11-13-20)21(2,3)4/h5-13,16,19,22-23H,14-15H2,1-4H3/p+1/t16-,19+/m0/s1
InChIKeyBBJFXYAQZMJWIG-QFBILLFUSA-O
MW328.48 g/mol
LogP3.05
Rot. Bonds7

About [(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium

[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium (PubChem CID 7482041) has the molecular formula C21H30NO2+ and a molecular weight of 328.48 g/mol. Its IUPAC name is [(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium.

Molecular Properties

Compound Name[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium
PubChem CID7482041
Molecular FormulaC21H30NO2+
Molecular Weight328.48 g/mol
Exact Mass328.23
IUPAC Name[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+]C[C@@H](O)COc1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C21H29NO2/c1-16(17-8-6-5-7-9-17)22-14-19(23)15-24-20-12-10-18(11-13-20)21(2,3)4/h5-13,16,19,22-23H,14-15H2,1-4H3/p+1/t16-,19+/m0/s1
InChIKeyBBJFXYAQZMJWIG-QFBILLFUSA-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

Analyze [(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium with MolForge

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Related Compounds

[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6940656
[(2S)-2-hydroxy-3-(4-propylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium
CID 6957345
[(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium
CID 7482163
[(2R)-butan-2-yl]-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2438807
[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium
CID 6988816
tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2046218
[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium
CID 7733701
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
[(2S)-2,3-dihydroxypropyl]-[(1S)-1-phenylethyl]azanium
CID 2102063
4-amino-1-(4-tert-butylphenoxy)butan-2-ol
CID 112500941
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 34065761

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium?
The IUPAC name of [(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium (CID 7482041) is [(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium.
What is the SMILES notation for [(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium?
The canonical SMILES for [(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium is C[C@H]([NH2+]C[C@@H](O)COc1ccc(C(C)(C)C)cc1)c1ccccc1.
What is the InChIKey of [(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium?
The InChIKey is BBJFXYAQZMJWIG-QFBILLFUSA-O. The full InChI is InChI=1S/C21H29NO2/c1-16(17-8-6-5-7-9-17)22-14-19(23)15-24-20-12-10-18(11-13-20)21(2,3)4/h5-13,16,19,22-23H,14-15H2,1-4H3/p+1/t16-,19+/m0/s1.
What are the key properties of [(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium?
[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-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 [(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 7482041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).