tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium

C17H30NO2+ — CID 2046218

IUPACtert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
SMILESCC(C)(C)[NH2+]C[C@H](O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29NO2/c1-16(2,3)13-7-9-15(10-8-13)20-12-14(19)11-18-17(4,5)6/h7-10,14,18-19H,11-12H2,1-6H3/p+1/t14-/m0/s1
InChIKeyQKUXWVGNBFJJTP-AWEZNQCLSA-O
MW280.43 g/mol
LogP2.09
Rot. Bonds5

About tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium

tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium (PubChem CID 2046218) has the molecular formula C17H30NO2+ and a molecular weight of 280.43 g/mol. Its IUPAC name is tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium.

Molecular Properties

Compound Nametert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
PubChem CID2046218
Molecular FormulaC17H30NO2+
Molecular Weight280.43 g/mol
Exact Mass280.23
IUPAC Nametert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
SMILESCC(C)(C)[NH2+]C[C@H](O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29NO2/c1-16(2,3)13-7-9-15(10-8-13)20-12-14(19)11-18-17(4,5)6/h7-10,14,18-19H,11-12H2,1-6H3/p+1/t14-/m0/s1
InChIKeyQKUXWVGNBFJJTP-AWEZNQCLSA-O
XLogP2.09
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium
CID 8741445
[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6940656
[(2R)-butan-2-yl]-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2438807
tert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium
CID 4151647
1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol
CID 140533056
[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium
CID 7482041
4-amino-1-(4-tert-butylphenoxy)butan-2-ol
CID 112500941
tert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium
CID 2262208
1-(4-tert-butylphenoxy)-3-(diethylamino)propan-2-ol
CID 2843556
methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate
CID 125470030
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium?
The IUPAC name of tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium (CID 2046218) is tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium.
What is the SMILES notation for tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium?
The canonical SMILES for tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium is CC(C)(C)[NH2+]C[C@H](O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium?
The InChIKey is QKUXWVGNBFJJTP-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H29NO2/c1-16(2,3)13-7-9-15(10-8-13)20-12-14(19)11-18-17(4,5)6/h7-10,14,18-19H,11-12H2,1-6H3/p+1/t14-/m0/s1.
What are the key properties of tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium?
tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium has a molecular weight of 280.43 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium is sourced from PubChem (CID 2046218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).