[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium

C16H28NO2+ — CID 6940656

IUPAC[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
SMILESCC(C)[NH2+]C[C@H](O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H27NO2/c1-12(2)17-10-14(18)11-19-15-8-6-13(7-9-15)16(3,4)5/h6-9,12,14,17-18H,10-11H2,1-5H3/p+1/t14-/m0/s1
InChIKeyBJRJHSIVXVLLHI-AWEZNQCLSA-O
MW266.40 g/mol
LogP1.70
Rot. Bonds6

About [(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium

[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium (PubChem CID 6940656) has the molecular formula C16H28NO2+ and a molecular weight of 266.40 g/mol. Its IUPAC name is [(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium.

Molecular Properties

Compound Name[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
PubChem CID6940656
Molecular FormulaC16H28NO2+
Molecular Weight266.40 g/mol
Exact Mass266.21
IUPAC Name[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
SMILESCC(C)[NH2+]C[C@H](O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H27NO2/c1-12(2)17-10-14(18)11-19-15-8-6-13(7-9-15)16(3,4)5/h6-9,12,14,17-18H,10-11H2,1-5H3/p+1/t14-/m0/s1
InChIKeyBJRJHSIVXVLLHI-AWEZNQCLSA-O
XLogP1.70
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-butan-2-yl]-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2438807
[3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 4751881
[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylazanium
CID 6922817
[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium
CID 7482041
tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2046218
4-amino-1-(4-tert-butylphenoxy)butan-2-ol
CID 112500941
[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 7721871
1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol
CID 140533056
[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium
CID 36688099
[(2S)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 86308160
1-(4-tert-butylphenoxy)-3-(diethylamino)propan-2-ol
CID 2843556
methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate
CID 125470030

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium?
The IUPAC name of [(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium (CID 6940656) is [(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium.
What is the SMILES notation for [(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium?
The canonical SMILES for [(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium is CC(C)[NH2+]C[C@H](O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium?
The InChIKey is BJRJHSIVXVLLHI-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H27NO2/c1-12(2)17-10-14(18)11-19-15-8-6-13(7-9-15)16(3,4)5/h6-9,12,14,17-18H,10-11H2,1-5H3/p+1/t14-/m0/s1.
What are the key properties of [(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium?
[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium has a molecular weight of 266.40 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium is sourced from PubChem (CID 6940656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).