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

C17H26ClNO4 — CID 70552120

IUPAC[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride
SMILESCC(C)(C)NCC(O)c1ccc(OC(=O)C2(C)CC2)c(O)c1.Cl
InChIInChI=1S/C17H25NO4.ClH/c1-16(2,3)18-10-13(20)11-5-6-14(12(19)9-11)22-15(21)17(4)7-8-17;/h5-6,9,13,18-20H,7-8,10H2,1-4H3;1H
InChIKeyUWOCOHLQEXQNLQ-UHFFFAOYSA-N
MW343.85 g/mol
LogP2.94
Rot. Bonds5

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

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride (PubChem CID 70552120) has the molecular formula C17H26ClNO4 and a molecular weight of 343.85 g/mol. Its IUPAC name is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride
PubChem CID70552120
Molecular FormulaC17H26ClNO4
Molecular Weight343.85 g/mol
Exact Mass343.16
IUPAC Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride
SMILESCC(C)(C)NCC(O)c1ccc(OC(=O)C2(C)CC2)c(O)c1.Cl
InChIInChI=1S/C17H25NO4.ClH/c1-16(2,3)18-10-13(20)11-5-6-14(12(19)9-11)22-15(21)17(4)7-8-17;/h5-6,9,13,18-20H,7-8,10H2,1-4H3;1H
InChIKeyUWOCOHLQEXQNLQ-UHFFFAOYSA-N
XLogP2.94
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 52.94
H-Bond Donors ≤ 53
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-hydroxyphenyl] dodecanoate;hydrochloride
CID 70554518
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate
CID 54402014
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate
CID 54071345
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methoxyphenol
CID 58461759
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
CID 70553089
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate
CID 54083988
5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde
CID 57367253
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate
CID 13080840
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride
CID 70551778
[2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride
CID 70554536

Frequently Asked Questions

What is the IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride?
The IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride (CID 70552120) is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride.
What is the SMILES notation for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride?
The canonical SMILES for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride is CC(C)(C)NCC(O)c1ccc(OC(=O)C2(C)CC2)c(O)c1.Cl.
What is the InChIKey of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride?
The InChIKey is UWOCOHLQEXQNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4.ClH/c1-16(2,3)18-10-13(20)11-5-6-14(12(19)9-11)22-15(21)17(4)7-8-17;/h5-6,9,13,18-20H,7-8,10H2,1-4H3;1H.
What are the key properties of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride?
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride has a molecular weight of 343.85 g/mol, XLogP of 2.94, 5 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] 1-methylcyclopropane-1-carboxylate;hydrochloride is sourced from PubChem (CID 70552120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).