4-[1-hydroxy-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl]phenol;sulfuric acid

C21H31NO7S — CID 70565790

IUPAC4-[1-hydroxy-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl]phenol;sulfuric acid
SMILESCOc1ccccc1CCCC(C)(C)NCC(O)c1ccc(O)cc1.O=S(=O)(O)O
InChIInChI=1S/C21H29NO3.H2O4S/c1-21(2,14-6-8-17-7-4-5-9-20(17)25-3)22-15-19(24)16-10-12-18(23)13-11-16;1-5(2,3)4/h4-5,7,9-13,19,22-24H,6,8,14-15H2,1-3H3;(H2,1,2,3,4)
InChIKeyKTFSOZTZYWAZIZ-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.17
Rot. Bonds9

About 4-[1-hydroxy-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl]phenol;sulfuric acid

4-[1-hydroxy-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl]phenol;sulfuric acid (PubChem CID 70565790) has the molecular formula C21H31NO7S and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl]phenol;sulfuric acid.

Molecular Properties

Compound Name4-[1-hydroxy-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl]phenol;sulfuric acid
PubChem CID70565790
Molecular FormulaC21H31NO7S
Molecular Weight441.55 g/mol
Exact Mass441.18
IUPAC Name4-[1-hydroxy-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl]phenol;sulfuric acid
SMILESCOc1ccccc1CCCC(C)(C)NCC(O)c1ccc(O)cc1.O=S(=O)(O)O
InChIInChI=1S/C21H29NO3.H2O4S/c1-21(2,14-6-8-17-7-4-5-9-20(17)25-3)22-15-19(24)16-10-12-18(23)13-11-16;1-5(2,3)4/h4-5,7,9-13,19,22-24H,6,8,14-15H2,1-3H3;(H2,1,2,3,4)
InChIKeyKTFSOZTZYWAZIZ-UHFFFAOYSA-N
XLogP3.17
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-hydroxyphenyl)-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl] hydrogen sulfate
CID 88763976
4-[1-hydroxy-2-[3-(2-methoxyphenyl)propylamino]propyl]phenol
CID 110185141
4-(2-methoxyphenyl)-1-phenylbutan-1-ol
CID 64513742
1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 36511989
1-(4-tert-butylphenyl)-2-(2-methoxyphenyl)ethanol
CID 61089438
2-[(2-methyl-4-phenylbutan-2-yl)amino]-1-phenylethanol
CID 115690807
1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea
CID 110661390
N-[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]-2-methylpropanamide
CID 22769489
2-[2-(2-methoxyphenyl)ethylamino]-2-methylpropanoic acid
CID 94687146
2-[(1-methoxy-2-methylpropan-2-yl)amino]-1-(4-methylsulfonylphenyl)ethanol
CID 115609423
(1S)-2-[(2-methoxyphenyl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 46893460
1-(3-hydroxy-3-phenylpropyl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 111478718

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl]phenol;sulfuric acid?
The IUPAC name of 4-[1-hydroxy-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl]phenol;sulfuric acid (CID 70565790) is 4-[1-hydroxy-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl]phenol;sulfuric acid.
What is the SMILES notation for 4-[1-hydroxy-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl]phenol;sulfuric acid?
The canonical SMILES for 4-[1-hydroxy-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl]phenol;sulfuric acid is COc1ccccc1CCCC(C)(C)NCC(O)c1ccc(O)cc1.O=S(=O)(O)O.
What is the InChIKey of 4-[1-hydroxy-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl]phenol;sulfuric acid?
The InChIKey is KTFSOZTZYWAZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3.H2O4S/c1-21(2,14-6-8-17-7-4-5-9-20(17)25-3)22-15-19(24)16-10-12-18(23)13-11-16;1-5(2,3)4/h4-5,7,9-13,19,22-24H,6,8,14-15H2,1-3H3;(H2,1,2,3,4).
What are the key properties of 4-[1-hydroxy-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl]phenol;sulfuric acid?
4-[1-hydroxy-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl]phenol;sulfuric acid has a molecular weight of 441.55 g/mol, XLogP of 3.17, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[[5-(2-methoxyphenyl)-2-methylpentan-2-yl]amino]ethyl]phenol;sulfuric acid is sourced from PubChem (CID 70565790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).