tert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium

C14H23ClNO2+ — CID 4151647

IUPACtert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium
SMILESCc1cc(OCC(O)C[NH2+]C(C)(C)C)ccc1Cl
InChIInChI=1S/C14H22ClNO2/c1-10-7-12(5-6-13(10)15)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3/p+1
InChIKeyANNILEBRKQUBEL-UHFFFAOYSA-O
MW272.80 g/mol
LogP1.75
Rot. Bonds5

About tert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium

tert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium (PubChem CID 4151647) has the molecular formula C14H23ClNO2+ and a molecular weight of 272.80 g/mol. Its IUPAC name is tert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium.

Molecular Properties

Compound Nametert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium
PubChem CID4151647
Molecular FormulaC14H23ClNO2+
Molecular Weight272.80 g/mol
Exact Mass272.14
IUPAC Nametert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium
SMILESCc1cc(OCC(O)C[NH2+]C(C)(C)C)ccc1Cl
InChIInChI=1S/C14H22ClNO2/c1-10-7-12(5-6-13(10)15)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3/p+1
InChIKeyANNILEBRKQUBEL-UHFFFAOYSA-O
XLogP1.75
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 51.75
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
1-(tert-butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol;hydrochloride
CID 2770422
tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2046218
[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium
CID 6988816
1-(4-chloro-3-methylphenoxy)-3-(ethylamino)propan-2-ol
CID 43166207
1-(4-chloro-3-methylphenoxy)-3-(2-methylanilino)propan-2-ol
CID 60901313
1-(4-chloro-3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635656
tert-butyl-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]azanium
CID 786489
1-(4-chloro-3-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2770406
(2R)-1-(4-chloro-3-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 737301
1-(4-chloro-3-methylphenoxy)-3-[(2-ethoxy-2-methylpropyl)amino]propan-2-ol
CID 114941799
1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol
CID 64571131

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium?
The IUPAC name of tert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium (CID 4151647) is tert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium.
What is the SMILES notation for tert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium?
The canonical SMILES for tert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium is Cc1cc(OCC(O)C[NH2+]C(C)(C)C)ccc1Cl.
What is the InChIKey of tert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium?
The InChIKey is ANNILEBRKQUBEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22ClNO2/c1-10-7-12(5-6-13(10)15)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3/p+1.
What are the key properties of tert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium?
tert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium has a molecular weight of 272.80 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium is sourced from PubChem (CID 4151647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).