[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride

C24H34ClNO4 — CID 70551778

IUPAC[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride
SMILESCc1ccc(Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)CC(C)C)cc1.Cl
InChIInChI=1S/C24H33NO4.ClH/c1-16(2)13-23(27)29-22-14-18(20(26)15-25-24(4,5)6)9-12-21(22)28-19-10-7-17(3)8-11-19;/h7-12,14,16,20,25-26H,13,15H2,1-6H3;1H
InChIKeyKDUWDAICNCXJJB-UHFFFAOYSA-N
MW435.99 g/mol
LogP5.58
Rot. Bonds8

About [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride

[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride (PubChem CID 70551778) has the molecular formula C24H34ClNO4 and a molecular weight of 435.99 g/mol. Its IUPAC name is [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride
PubChem CID70551778
Molecular FormulaC24H34ClNO4
Molecular Weight435.99 g/mol
Exact Mass435.22
IUPAC Name[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride
SMILESCc1ccc(Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)CC(C)C)cc1.Cl
InChIInChI=1S/C24H33NO4.ClH/c1-16(2)13-23(27)29-22-14-18(20(26)15-25-24(4,5)6)9-12-21(22)28-19-10-7-17(3)8-11-19;/h7-12,14,16,20,25-26H,13,15H2,1-6H3;1H
InChIKeyKDUWDAICNCXJJB-UHFFFAOYSA-N
XLogP5.58
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.99
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
CID 70553089
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate
CID 13080840
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate
CID 54071345
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 70555563
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
1-[3,4-bis(4-methylphenoxy)phenyl]-2-(methylamino)ethanol
CID 70603684
[4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride
CID 70552688
[4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582582
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate
CID 54083988
[2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride
CID 70554536
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride
CID 70554518
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride
CID 70552120

Frequently Asked Questions

What is the IUPAC name of [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride?
The IUPAC name of [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride (CID 70551778) is [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride.
What is the SMILES notation for [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride?
The canonical SMILES for [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride is Cc1ccc(Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)CC(C)C)cc1.Cl.
What is the InChIKey of [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride?
The InChIKey is KDUWDAICNCXJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4.ClH/c1-16(2)13-23(27)29-22-14-18(20(26)15-25-24(4,5)6)9-12-21(22)28-19-10-7-17(3)8-11-19;/h7-12,14,16,20,25-26H,13,15H2,1-6H3;1H.
What are the key properties of [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride?
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride has a molecular weight of 435.99 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride is sourced from PubChem (CID 70551778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).