3-(3-amino-5-tert-butyl-4-hydroxyphenyl)propanal;hexa-1,5-diene-3,4-diimine;methoxymethane

C21H33N3O3 — CID 143335527

IUPAC3-(3-amino-5-tert-butyl-4-hydroxyphenyl)propanal;hexa-1,5-diene-3,4-diimine;methoxymethane
SMILESCC(C)(C)c1cc(CCC=O)cc(N)c1O.COC.[H]N=C(C=C)/C(C=C)=N/[H]
InChIInChI=1S/C13H19NO2.C6H8N2.C2H6O/c1-13(2,3)10-7-9(5-4-6-15)8-11(14)12(10)16;1-3-5(7)6(8)4-2;1-3-2/h6-8,16H,4-5,14H2,1-3H3;3-4,7-8H,1-2H2;1-2H3/b;7-5+,8-6+;
InChIKeyCKJCDVLFVWSDBQ-UJPCKICKSA-N
MW375.51 g/mol
LogP4.06
Rot. Bonds6

About 3-(3-amino-5-tert-butyl-4-hydroxyphenyl)propanal;hexa-1,5-diene-3,4-diimine;methoxymethane

3-(3-amino-5-tert-butyl-4-hydroxyphenyl)propanal;hexa-1,5-diene-3,4-diimine;methoxymethane (PubChem CID 143335527) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 3-(3-amino-5-tert-butyl-4-hydroxyphenyl)propanal;hexa-1,5-diene-3,4-diimine;methoxymethane.

Molecular Properties

Compound Name3-(3-amino-5-tert-butyl-4-hydroxyphenyl)propanal;hexa-1,5-diene-3,4-diimine;methoxymethane
PubChem CID143335527
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name3-(3-amino-5-tert-butyl-4-hydroxyphenyl)propanal;hexa-1,5-diene-3,4-diimine;methoxymethane
SMILESCC(C)(C)c1cc(CCC=O)cc(N)c1O.COC.[H]N=C(C=C)/C(C=C)=N/[H]
InChIInChI=1S/C13H19NO2.C6H8N2.C2H6O/c1-13(2,3)10-7-9(5-4-6-15)8-11(14)12(10)16;1-3-5(7)6(8)4-2;1-3-2/h6-8,16H,4-5,14H2,1-3H3;3-4,7-8H,1-2H2;1-2H3/b;7-5+,8-6+;
InChIKeyCKJCDVLFVWSDBQ-UJPCKICKSA-N
XLogP4.06
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)propanal;hydrazine
CID 158878074
3-(3,4-diamino-5-tert-butylphenyl)propanal
CID 145109683
3-[3-[(2-aminophenyl)diazenyl]-5-tert-butyl-4-hydroxyphenyl]propanal
CID 145144376
2-amino-6-tert-butyl-4-(2-fluoroethyl)phenol;cyclohexa-3,5-diene-1,2-diimine;octyl formate
CID 142988214
2,6-ditert-butyl-4-propylphenol;methyl formate
CID 145003703
4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate
CID 545786
2,6-ditert-butyl-4-pent-4-enylphenol
CID 22463031
[5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxo-2-prop-2-enoyloxypentyl] prop-2-enoate
CID 58280717
2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-N-[6-[[2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-2-methylpropanoyl]amino]hexyl]-2-methylpropanamide
CID 88842706
3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanal
CID 88801025
4-butyl-2,6-ditert-butylphenol
CID 158079570
3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
CID 102013342

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-tert-butyl-4-hydroxyphenyl)propanal;hexa-1,5-diene-3,4-diimine;methoxymethane?
The IUPAC name of 3-(3-amino-5-tert-butyl-4-hydroxyphenyl)propanal;hexa-1,5-diene-3,4-diimine;methoxymethane (CID 143335527) is 3-(3-amino-5-tert-butyl-4-hydroxyphenyl)propanal;hexa-1,5-diene-3,4-diimine;methoxymethane.
What is the SMILES notation for 3-(3-amino-5-tert-butyl-4-hydroxyphenyl)propanal;hexa-1,5-diene-3,4-diimine;methoxymethane?
The canonical SMILES for 3-(3-amino-5-tert-butyl-4-hydroxyphenyl)propanal;hexa-1,5-diene-3,4-diimine;methoxymethane is CC(C)(C)c1cc(CCC=O)cc(N)c1O.COC.[H]N=C(C=C)/C(C=C)=N/[H].
What is the InChIKey of 3-(3-amino-5-tert-butyl-4-hydroxyphenyl)propanal;hexa-1,5-diene-3,4-diimine;methoxymethane?
The InChIKey is CKJCDVLFVWSDBQ-UJPCKICKSA-N. The full InChI is InChI=1S/C13H19NO2.C6H8N2.C2H6O/c1-13(2,3)10-7-9(5-4-6-15)8-11(14)12(10)16;1-3-5(7)6(8)4-2;1-3-2/h6-8,16H,4-5,14H2,1-3H3;3-4,7-8H,1-2H2;1-2H3/b;7-5+,8-6+;.
What are the key properties of 3-(3-amino-5-tert-butyl-4-hydroxyphenyl)propanal;hexa-1,5-diene-3,4-diimine;methoxymethane?
3-(3-amino-5-tert-butyl-4-hydroxyphenyl)propanal;hexa-1,5-diene-3,4-diimine;methoxymethane has a molecular weight of 375.51 g/mol, XLogP of 4.06, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-tert-butyl-4-hydroxyphenyl)propanal;hexa-1,5-diene-3,4-diimine;methoxymethane is sourced from PubChem (CID 143335527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).