[3-acetyloxy-2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropyl] acetate;2-amino-2-methylpropane-1,3-diol;2-hydroxybenzaldehyde;2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropane-1,3-diol

C37H51N3O12 — CID 162022871

IUPAC[3-acetyloxy-2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropyl] acetate;2-amino-2-methylpropane-1,3-diol;2-hydroxybenzaldehyde;2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropane-1,3-diol
SMILESCC(=O)OCC(C)(COC(C)=O)/N=C/c1ccccc1O.CC(CO)(CO)/N=C/c1ccccc1O.CC(N)(CO)CO.O=Cc1ccccc1O
InChIInChI=1S/C15H19NO5.C11H15NO3.C7H6O2.C4H11NO2/c1-11(17)20-9-15(3,10-21-12(2)18)16-8-13-6-4-5-7-14(13)19;1-11(7-13,8-14)12-6-9-4-2-3-5-10(9)15;8-5-6-3-1-2-4-7(6)9;1-4(5,2-6)3-7/h4-8,19H,9-10H2,1-3H3;2-6,13-15H,7-8H2,1H3;1-5,9H;6-7H,2-3,5H2,1H3/b16-8+;12-6+;;
InChIKeyYUZAPOFWLRMGKW-YYAKXCJUSA-N
MW729.82 g/mol
LogP2.14
Rot. Bonds13

About [3-acetyloxy-2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropyl] acetate;2-amino-2-methylpropane-1,3-diol;2-hydroxybenzaldehyde;2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropane-1,3-diol

[3-acetyloxy-2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropyl] acetate;2-amino-2-methylpropane-1,3-diol;2-hydroxybenzaldehyde;2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropane-1,3-diol (PubChem CID 162022871) has the molecular formula C37H51N3O12 and a molecular weight of 729.82 g/mol. Its IUPAC name is [3-acetyloxy-2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropyl] acetate;2-amino-2-methylpropane-1,3-diol;2-hydroxybenzaldehyde;2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name[3-acetyloxy-2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropyl] acetate;2-amino-2-methylpropane-1,3-diol;2-hydroxybenzaldehyde;2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropane-1,3-diol
PubChem CID162022871
Molecular FormulaC37H51N3O12
Molecular Weight729.82 g/mol
Exact Mass729.35
IUPAC Name[3-acetyloxy-2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropyl] acetate;2-amino-2-methylpropane-1,3-diol;2-hydroxybenzaldehyde;2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropane-1,3-diol
SMILESCC(=O)OCC(C)(COC(C)=O)/N=C/c1ccccc1O.CC(CO)(CO)/N=C/c1ccccc1O.CC(N)(CO)CO.O=Cc1ccccc1O
InChIInChI=1S/C15H19NO5.C11H15NO3.C7H6O2.C4H11NO2/c1-11(17)20-9-15(3,10-21-12(2)18)16-8-13-6-4-5-7-14(13)19;1-11(7-13,8-14)12-6-9-4-2-3-5-10(9)15;8-5-6-3-1-2-4-7(6)9;1-4(5,2-6)3-7/h4-8,19H,9-10H2,1-3H3;2-6,13-15H,7-8H2,1H3;1-5,9H;6-7H,2-3,5H2,1H3/b16-8+;12-6+;;
InChIKeyYUZAPOFWLRMGKW-YYAKXCJUSA-N
XLogP2.14
TPSA262.02 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.82
LogP ≤ 52.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropane-1,3-diolate
CID 136744013
2,5-bis[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]benzene-1,4-diol
CID 136746748
2-hydroxybenzaldehyde;methanamine
CID 174602056
2-amino-2-methylpropane-1,3-diol;5-bromo-2-hydroxybenzaldehyde
CID 174749631
2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropanal
CID 136613128
bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);2-hydroxybenzaldehyde
CID 175183399
[(2R)-2-amino-3-hydroxy-2-methylpropyl] acetate
CID 10844523
methyl 2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropanoate
CID 136898417
CID 158421076
CID 158421076
2-(2-methylbutan-2-yliminomethyl)phenol
CID 153389272
2-hydroxybenzaldehyde;nickel(2+)
CID 18320961
copper;ethane-1,2-diamine;2-hydroxybenzaldehyde
CID 175387187

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropyl] acetate;2-amino-2-methylpropane-1,3-diol;2-hydroxybenzaldehyde;2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropane-1,3-diol?
The IUPAC name of [3-acetyloxy-2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropyl] acetate;2-amino-2-methylpropane-1,3-diol;2-hydroxybenzaldehyde;2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropane-1,3-diol (CID 162022871) is [3-acetyloxy-2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropyl] acetate;2-amino-2-methylpropane-1,3-diol;2-hydroxybenzaldehyde;2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropane-1,3-diol.
What is the SMILES notation for [3-acetyloxy-2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropyl] acetate;2-amino-2-methylpropane-1,3-diol;2-hydroxybenzaldehyde;2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropane-1,3-diol?
The canonical SMILES for [3-acetyloxy-2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropyl] acetate;2-amino-2-methylpropane-1,3-diol;2-hydroxybenzaldehyde;2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropane-1,3-diol is CC(=O)OCC(C)(COC(C)=O)/N=C/c1ccccc1O.CC(CO)(CO)/N=C/c1ccccc1O.CC(N)(CO)CO.O=Cc1ccccc1O.
What is the InChIKey of [3-acetyloxy-2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropyl] acetate;2-amino-2-methylpropane-1,3-diol;2-hydroxybenzaldehyde;2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropane-1,3-diol?
The InChIKey is YUZAPOFWLRMGKW-YYAKXCJUSA-N. The full InChI is InChI=1S/C15H19NO5.C11H15NO3.C7H6O2.C4H11NO2/c1-11(17)20-9-15(3,10-21-12(2)18)16-8-13-6-4-5-7-14(13)19;1-11(7-13,8-14)12-6-9-4-2-3-5-10(9)15;8-5-6-3-1-2-4-7(6)9;1-4(5,2-6)3-7/h4-8,19H,9-10H2,1-3H3;2-6,13-15H,7-8H2,1H3;1-5,9H;6-7H,2-3,5H2,1H3/b16-8+;12-6+;;.
What are the key properties of [3-acetyloxy-2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropyl] acetate;2-amino-2-methylpropane-1,3-diol;2-hydroxybenzaldehyde;2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropane-1,3-diol?
[3-acetyloxy-2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropyl] acetate;2-amino-2-methylpropane-1,3-diol;2-hydroxybenzaldehyde;2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropane-1,3-diol has a molecular weight of 729.82 g/mol, XLogP of 2.14, 13 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropyl] acetate;2-amino-2-methylpropane-1,3-diol;2-hydroxybenzaldehyde;2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropane-1,3-diol is sourced from PubChem (CID 162022871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).