[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride

C24H42ClNO4 — CID 70554518

IUPAC[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride
SMILESCCCCCCCCCCCC(=O)Oc1ccc(C(O)CNC(C)(C)C)cc1O.Cl
InChIInChI=1S/C24H41NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-23(28)29-22-16-15-19(17-20(22)26)21(27)18-25-24(2,3)4;/h15-17,21,25-27H,5-14,18H2,1-4H3;1H
InChIKeyOVRNEKYORMPNMT-UHFFFAOYSA-N
MW444.06 g/mol
LogP6.06
Rot. Bonds14

About [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride (PubChem CID 70554518) has the molecular formula C24H42ClNO4 and a molecular weight of 444.06 g/mol. Its IUPAC name is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride.

Molecular Properties

Compound Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride
PubChem CID70554518
Molecular FormulaC24H42ClNO4
Molecular Weight444.06 g/mol
Exact Mass443.28
IUPAC Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride
SMILESCCCCCCCCCCCC(=O)Oc1ccc(C(O)CNC(C)(C)C)cc1O.Cl
InChIInChI=1S/C24H41NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-23(28)29-22-16-15-19(17-20(22)26)21(27)18-25-24(2,3)4;/h15-17,21,25-27H,5-14,18H2,1-4H3;1H
InChIKeyOVRNEKYORMPNMT-UHFFFAOYSA-N
XLogP6.06
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.06
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate
CID 54402014
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride
CID 70552120
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
CID 70553089
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
(2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate
CID 15339454
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231
[2-hydroxy-4-[1-methylsulfonyloxy-2-(propan-2-ylamino)ethyl]phenyl] octadecanoate
CID 20535348
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate
CID 13080840
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 70555563
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methoxyphenol
CID 58461759
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate;methanesulfonic acid
CID 88755115
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride
CID 70551778

Frequently Asked Questions

What is the IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride?
The IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride (CID 70554518) is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride.
What is the SMILES notation for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride?
The canonical SMILES for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride is CCCCCCCCCCCC(=O)Oc1ccc(C(O)CNC(C)(C)C)cc1O.Cl.
What is the InChIKey of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride?
The InChIKey is OVRNEKYORMPNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-23(28)29-22-16-15-19(17-20(22)26)21(27)18-25-24(2,3)4;/h15-17,21,25-27H,5-14,18H2,1-4H3;1H.
What are the key properties of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride?
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride has a molecular weight of 444.06 g/mol, XLogP of 6.06, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride is sourced from PubChem (CID 70554518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).