[1-(4-hydroxyphenyl)-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl] hydrogen sulfate

C21H29NO6S — CID 88763976

IUPAC[1-(4-hydroxyphenyl)-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl] hydrogen sulfate
SMILESCOc1ccccc1CCCC(C)(C)NCC(OS(=O)(=O)O)c1ccc(O)cc1
InChIInChI=1S/C21H29NO6S/c1-21(2,14-6-8-16-7-4-5-9-19(16)27-3)22-15-20(28-29(24,25)26)17-10-12-18(23)13-11-17/h4-5,7,9-13,20,22-23H,6,8,14-15H2,1-3H3,(H,24,25,26)
InChIKeyPFDOKYVUGBIOQM-UHFFFAOYSA-N
MW423.53 g/mol
LogP3.65
Rot. Bonds11

About [1-(4-hydroxyphenyl)-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl] hydrogen sulfate

[1-(4-hydroxyphenyl)-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl] hydrogen sulfate (PubChem CID 88763976) has the molecular formula C21H29NO6S and a molecular weight of 423.53 g/mol. Its IUPAC name is [1-(4-hydroxyphenyl)-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl] hydrogen sulfate.

Molecular Properties

Compound Name[1-(4-hydroxyphenyl)-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl] hydrogen sulfate
PubChem CID88763976
Molecular FormulaC21H29NO6S
Molecular Weight423.53 g/mol
Exact Mass423.17
IUPAC Name[1-(4-hydroxyphenyl)-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl] hydrogen sulfate
SMILESCOc1ccccc1CCCC(C)(C)NCC(OS(=O)(=O)O)c1ccc(O)cc1
InChIInChI=1S/C21H29NO6S/c1-21(2,14-6-8-16-7-4-5-9-19(16)27-3)22-15-20(28-29(24,25)26)17-10-12-18(23)13-11-17/h4-5,7,9-13,20,22-23H,6,8,14-15H2,1-3H3,(H,24,25,26)
InChIKeyPFDOKYVUGBIOQM-UHFFFAOYSA-N
XLogP3.65
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[1-hydroxy-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl]phenol;sulfuric acid
CID 70565790
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CID 110185141
1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea
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2-[2-(2-methoxyphenyl)ethylamino]-2-methylpropanoic acid
CID 94687146
ethane;1-methoxy-2-[3-(2-methoxyphenyl)propyl]benzene
CID 91290457
2-N-[2-(2-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115132209
1-(3,3-dimethylbutyl)-2-methoxybenzene
CID 15437580
2-[3-(2-methoxyphenyl)propylsulfonyl]ethanol
CID 110018786
N-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 15179102
2-[[4-(2-methoxyphenyl)-2-methylbutan-2-yl]amino]-2-oxoacetic acid
CID 94694724
N-[4-(2-methoxyphenyl)butyl]cyclopentanesulfonamide
CID 110408740
4-(2-methoxyphenyl)-1-phenylbutan-1-ol
CID 64513742

Frequently Asked Questions

What is the IUPAC name of [1-(4-hydroxyphenyl)-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl] hydrogen sulfate?
The IUPAC name of [1-(4-hydroxyphenyl)-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl] hydrogen sulfate (CID 88763976) is [1-(4-hydroxyphenyl)-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl] hydrogen sulfate.
What is the SMILES notation for [1-(4-hydroxyphenyl)-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl] hydrogen sulfate?
The canonical SMILES for [1-(4-hydroxyphenyl)-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl] hydrogen sulfate is COc1ccccc1CCCC(C)(C)NCC(OS(=O)(=O)O)c1ccc(O)cc1.
What is the InChIKey of [1-(4-hydroxyphenyl)-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl] hydrogen sulfate?
The InChIKey is PFDOKYVUGBIOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6S/c1-21(2,14-6-8-16-7-4-5-9-19(16)27-3)22-15-20(28-29(24,25)26)17-10-12-18(23)13-11-17/h4-5,7,9-13,20,22-23H,6,8,14-15H2,1-3H3,(H,24,25,26).
What are the key properties of [1-(4-hydroxyphenyl)-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl] hydrogen sulfate?
[1-(4-hydroxyphenyl)-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl] hydrogen sulfate has a molecular weight of 423.53 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-hydroxyphenyl)-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl] hydrogen sulfate is sourced from PubChem (CID 88763976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).