5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde

C13H19NO3 — CID 57367253

IUPAC5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde
SMILESCC(C)(C)NCC(O)c1ccc(O)c(C=O)c1
InChIInChI=1S/C13H19NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,8,12,14,16-17H,7H2,1-3H3
InChIKeyRNGYKBNYRUYCIV-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.63
Rot. Bonds4

About 5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde

5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde (PubChem CID 57367253) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde
PubChem CID57367253
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde
SMILESCC(C)(C)NCC(O)c1ccc(O)c(C=O)c1
InChIInChI=1S/C13H19NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,8,12,14,16-17H,7H2,1-3H3
InChIKeyRNGYKBNYRUYCIV-UHFFFAOYSA-N
XLogP1.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde
CID 20598480
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231
bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid
CID 127256212
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methoxyphenol
CID 58461759
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol
CID 174929036
CID 153349668
CID 153349668
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 75950939
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 52911505
4-[2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol
CID 71314580
(1S)-2-(tert-butylamino)-1-(4-tert-butylphenyl)ethanol
CID 39352535
4-[2-(tert-butylamino)-1-hydroxyethyl]-1-methylpyridin-2-one
CID 138484907
[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-hydroxybenzaldehyde?
The IUPAC name of 5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde (CID 57367253) is 5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde?
The canonical SMILES for 5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde is CC(C)(C)NCC(O)c1ccc(O)c(C=O)c1.
What is the InChIKey of 5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde?
The InChIKey is RNGYKBNYRUYCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,8,12,14,16-17H,7H2,1-3H3.
What are the key properties of 5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde?
5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde has a molecular weight of 237.30 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde is sourced from PubChem (CID 57367253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).