[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[2-(2,4-dichlorophenyl)ethyl]azanium

C22H30Cl2NO2+ — CID 2086214

IUPAC[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[2-(2,4-dichlorophenyl)ethyl]azanium
SMILESCc1cc(C(C)(C)C)ccc1OC[C@@H](O)C[NH2+]CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H29Cl2NO2/c1-15-11-17(22(2,3)4)6-8-21(15)27-14-19(26)13-25-10-9-16-5-7-18(23)12-20(16)24/h5-8,11-12,19,25-26H,9-10,13-14H2,1-4H3/p+1/t19-/m0/s1
InChIKeyDGKDLJCTMUKITD-IBGZPJMESA-O
MW411.39 g/mol
LogP4.15
Rot. Bonds8

About [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[2-(2,4-dichlorophenyl)ethyl]azanium

[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[2-(2,4-dichlorophenyl)ethyl]azanium (PubChem CID 2086214) has the molecular formula C22H30Cl2NO2+ and a molecular weight of 411.39 g/mol. Its IUPAC name is [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[2-(2,4-dichlorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[2-(2,4-dichlorophenyl)ethyl]azanium
PubChem CID2086214
Molecular FormulaC22H30Cl2NO2+
Molecular Weight411.39 g/mol
Exact Mass410.16
IUPAC Name[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[2-(2,4-dichlorophenyl)ethyl]azanium
SMILESCc1cc(C(C)(C)C)ccc1OC[C@@H](O)C[NH2+]CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H29Cl2NO2/c1-15-11-17(22(2,3)4)6-8-21(15)27-14-19(26)13-25-10-9-16-5-7-18(23)12-20(16)24/h5-8,11-12,19,25-26H,9-10,13-14H2,1-4H3/p+1/t19-/m0/s1
InChIKeyDGKDLJCTMUKITD-IBGZPJMESA-O
XLogP4.15
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium
CID 7872632
[(2R)-3-(4-chloro-2-methylphenoxy)-2-hydroxypropyl]-[2-(4-sulfamoylphenyl)ethyl]azanium
CID 2382053
(2R)-1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 959161
(2S)-1-amino-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 9159069
1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
CID 63467018
1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44787018
4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol
CID 13120346
[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 2532633
1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol
CID 110877511
4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium
CID 2296459
1-[2-(bromomethyl)-4-chlorophenoxy]-4-tert-butyl-2-methylbenzene
CID 107087609
1-(2,4-dichlorophenoxy)-3-(2-methylanilino)propan-2-ol
CID 60899964

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[2-(2,4-dichlorophenyl)ethyl]azanium?
The IUPAC name of [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[2-(2,4-dichlorophenyl)ethyl]azanium (CID 2086214) is [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[2-(2,4-dichlorophenyl)ethyl]azanium.
What is the SMILES notation for [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[2-(2,4-dichlorophenyl)ethyl]azanium?
The canonical SMILES for [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[2-(2,4-dichlorophenyl)ethyl]azanium is Cc1cc(C(C)(C)C)ccc1OC[C@@H](O)C[NH2+]CCc1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[2-(2,4-dichlorophenyl)ethyl]azanium?
The InChIKey is DGKDLJCTMUKITD-IBGZPJMESA-O. The full InChI is InChI=1S/C22H29Cl2NO2/c1-15-11-17(22(2,3)4)6-8-21(15)27-14-19(26)13-25-10-9-16-5-7-18(23)12-20(16)24/h5-8,11-12,19,25-26H,9-10,13-14H2,1-4H3/p+1/t19-/m0/s1.
What are the key properties of [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[2-(2,4-dichlorophenyl)ethyl]azanium?
[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[2-(2,4-dichlorophenyl)ethyl]azanium has a molecular weight of 411.39 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[2-(2,4-dichlorophenyl)ethyl]azanium is sourced from PubChem (CID 2086214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).