5-tert-butyl-2-hydroxy-3-(imidazol-1-ylmethyl)benzaldehyde

C15H18N2O2 — CID 54768785

IUPAC5-tert-butyl-2-hydroxy-3-(imidazol-1-ylmethyl)benzaldehyde
SMILESCC(C)(C)c1cc(C=O)c(O)c(Cn2ccnc2)c1
InChIInChI=1S/C15H18N2O2/c1-15(2,3)13-6-11(8-17-5-4-16-10-17)14(19)12(7-13)9-18/h4-7,9-10,19H,8H2,1-3H3
InChIKeyVAYCBNOHANNNOL-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.75
Rot. Bonds3

About 5-tert-butyl-2-hydroxy-3-(imidazol-1-ylmethyl)benzaldehyde

5-tert-butyl-2-hydroxy-3-(imidazol-1-ylmethyl)benzaldehyde (PubChem CID 54768785) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-tert-butyl-2-hydroxy-3-(imidazol-1-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name5-tert-butyl-2-hydroxy-3-(imidazol-1-ylmethyl)benzaldehyde
PubChem CID54768785
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name5-tert-butyl-2-hydroxy-3-(imidazol-1-ylmethyl)benzaldehyde
SMILESCC(C)(C)c1cc(C=O)c(O)c(Cn2ccnc2)c1
InChIInChI=1S/C15H18N2O2/c1-15(2,3)13-6-11(8-17-5-4-16-10-17)14(19)12(7-13)9-18/h4-7,9-10,19H,8H2,1-3H3
InChIKeyVAYCBNOHANNNOL-UHFFFAOYSA-N
XLogP2.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde
CID 101423971
bis(4-chloro-2,6-bis(imidazol-1-ylmethyl)phenol);methylsulfinylmethane;bis(palladium(2+));tetrachloride
CID 139181553
2-[3-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]acetonitrile
CID 10777278
3-(imidazol-1-ylmethyl)benzene-1,2-diol
CID 11159799
3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride
CID 53350504
5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde
CID 136866248
1-(4-tert-butylphenyl)-3-imidazol-1-ylpropan-2-one
CID 20518906
5-[(Z)-4-[3-hydroxy-4-(imidazol-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(imidazol-1-ylmethyl)phenol
CID 71492325
3-(imidazol-1-ylmethyl)benzaldehyde
CID 10397537
3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53352599
3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde
CID 170744084
N-[[4-fluoro-3-(imidazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 107456470

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-hydroxy-3-(imidazol-1-ylmethyl)benzaldehyde?
The IUPAC name of 5-tert-butyl-2-hydroxy-3-(imidazol-1-ylmethyl)benzaldehyde (CID 54768785) is 5-tert-butyl-2-hydroxy-3-(imidazol-1-ylmethyl)benzaldehyde.
What is the SMILES notation for 5-tert-butyl-2-hydroxy-3-(imidazol-1-ylmethyl)benzaldehyde?
The canonical SMILES for 5-tert-butyl-2-hydroxy-3-(imidazol-1-ylmethyl)benzaldehyde is CC(C)(C)c1cc(C=O)c(O)c(Cn2ccnc2)c1.
What is the InChIKey of 5-tert-butyl-2-hydroxy-3-(imidazol-1-ylmethyl)benzaldehyde?
The InChIKey is VAYCBNOHANNNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(2,3)13-6-11(8-17-5-4-16-10-17)14(19)12(7-13)9-18/h4-7,9-10,19H,8H2,1-3H3.
What are the key properties of 5-tert-butyl-2-hydroxy-3-(imidazol-1-ylmethyl)benzaldehyde?
5-tert-butyl-2-hydroxy-3-(imidazol-1-ylmethyl)benzaldehyde has a molecular weight of 258.32 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-hydroxy-3-(imidazol-1-ylmethyl)benzaldehyde is sourced from PubChem (CID 54768785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).