3-(4-amino-3-hydroxy-2,6-dimethylphenoxy)propyl 2-methylprop-2-enoate

C15H21NO4 — CID 143071513

IUPAC3-(4-amino-3-hydroxy-2,6-dimethylphenoxy)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOc1c(C)cc(N)c(O)c1C
InChIInChI=1S/C15H21NO4/c1-9(2)15(18)20-7-5-6-19-14-10(3)8-12(16)13(17)11(14)4/h8,17H,1,5-7,16H2,2-4H3
InChIKeyHJNTVZPMIBILHH-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.48
Rot. Bonds6

About 3-(4-amino-3-hydroxy-2,6-dimethylphenoxy)propyl 2-methylprop-2-enoate

3-(4-amino-3-hydroxy-2,6-dimethylphenoxy)propyl 2-methylprop-2-enoate (PubChem CID 143071513) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(4-amino-3-hydroxy-2,6-dimethylphenoxy)propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(4-amino-3-hydroxy-2,6-dimethylphenoxy)propyl 2-methylprop-2-enoate
PubChem CID143071513
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-(4-amino-3-hydroxy-2,6-dimethylphenoxy)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOc1c(C)cc(N)c(O)c1C
InChIInChI=1S/C15H21NO4/c1-9(2)15(18)20-7-5-6-19-14-10(3)8-12(16)13(17)11(14)4/h8,17H,1,5-7,16H2,2-4H3
InChIKeyHJNTVZPMIBILHH-UHFFFAOYSA-N
XLogP2.48
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-amino-3-hydroxyphenoxy)propyl 2-methylprop-2-enoate
CID 143071517
2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate
CID 19799411
2-(4-hydroxy-3,5-dimethylphenyl)ethyl 2-methylprop-2-enoate
CID 67989846
4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate
CID 142701175
2-[(26,27,28-trihydroxy-5,11,17,23-tetramethyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]ethyl 2-methylprop-2-enoate
CID 157416908
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
10-(3,4,5-trihydroxyphenyl)decyl 2-methylprop-2-enoate
CID 177344521
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
3-[4-(4-methoxy-3-methylphenoxy)phenoxy]propyl 2-methylprop-2-enoate
CID 154932481
8-(4-hydroxy-3-methylphenyl)sulfonyloctyl 2-methylprop-2-enoate
CID 19745500

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-hydroxy-2,6-dimethylphenoxy)propyl 2-methylprop-2-enoate?
The IUPAC name of 3-(4-amino-3-hydroxy-2,6-dimethylphenoxy)propyl 2-methylprop-2-enoate (CID 143071513) is 3-(4-amino-3-hydroxy-2,6-dimethylphenoxy)propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-(4-amino-3-hydroxy-2,6-dimethylphenoxy)propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-(4-amino-3-hydroxy-2,6-dimethylphenoxy)propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOc1c(C)cc(N)c(O)c1C.
What is the InChIKey of 3-(4-amino-3-hydroxy-2,6-dimethylphenoxy)propyl 2-methylprop-2-enoate?
The InChIKey is HJNTVZPMIBILHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9(2)15(18)20-7-5-6-19-14-10(3)8-12(16)13(17)11(14)4/h8,17H,1,5-7,16H2,2-4H3.
What are the key properties of 3-(4-amino-3-hydroxy-2,6-dimethylphenoxy)propyl 2-methylprop-2-enoate?
3-(4-amino-3-hydroxy-2,6-dimethylphenoxy)propyl 2-methylprop-2-enoate has a molecular weight of 279.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-hydroxy-2,6-dimethylphenoxy)propyl 2-methylprop-2-enoate is sourced from PubChem (CID 143071513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).