tert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium

C15H26NO2+ — CID 25271750

IUPACtert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium
SMILESCc1cccc(OC[C@H](O)C[NH2+]C(C)(C)C)c1C
InChIInChI=1S/C15H25NO2/c1-11-7-6-8-14(12(11)2)18-10-13(17)9-16-15(3,4)5/h6-8,13,16-17H,9-10H2,1-5H3/p+1/t13-/m1/s1
InChIKeyRKUQLAPSGZJLGP-CYBMUJFWSA-O
MW252.38 g/mol
LogP1.41
Rot. Bonds5

About tert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium

tert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium (PubChem CID 25271750) has the molecular formula C15H26NO2+ and a molecular weight of 252.38 g/mol. Its IUPAC name is tert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium.

Molecular Properties

Compound Nametert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium
PubChem CID25271750
Molecular FormulaC15H26NO2+
Molecular Weight252.38 g/mol
Exact Mass252.20
IUPAC Nametert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium
SMILESCc1cccc(OC[C@H](O)C[NH2+]C(C)(C)C)c1C
InChIInChI=1S/C15H25NO2/c1-11-7-6-8-14(12(11)2)18-10-13(17)9-16-15(3,4)5/h6-8,13,16-17H,9-10H2,1-5H3/p+1/t13-/m1/s1
InChIKeyRKUQLAPSGZJLGP-CYBMUJFWSA-O
XLogP1.41
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl-[(2R)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]azanium
CID 7085884
[(2R)-3-[2-[(2S)-butan-2-yl]phenoxy]-2-hydroxypropyl]-tert-butylazanium
CID 7025134
tert-butyl-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium
CID 8741445
tert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium
CID 86308572
tert-butyl-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]azanium
CID 786489
1-(2,3-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 16798655
tert-butyl-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium chloride
CID 2830249
tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2046218
tert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium
CID 4151647
tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-oxochromen-8-yl)oxypropyl]azanium
CID 86294885
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2,3-dimethylbenzene
CID 65014456
1-(azepan-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol chloride
CID 46863854

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium?
The IUPAC name of tert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium (CID 25271750) is tert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium.
What is the SMILES notation for tert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium?
The canonical SMILES for tert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium is Cc1cccc(OC[C@H](O)C[NH2+]C(C)(C)C)c1C.
What is the InChIKey of tert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium?
The InChIKey is RKUQLAPSGZJLGP-CYBMUJFWSA-O. The full InChI is InChI=1S/C15H25NO2/c1-11-7-6-8-14(12(11)2)18-10-13(17)9-16-15(3,4)5/h6-8,13,16-17H,9-10H2,1-5H3/p+1/t13-/m1/s1.
What are the key properties of tert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium?
tert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium has a molecular weight of 252.38 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium is sourced from PubChem (CID 25271750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).