3-(4-amino-3-hydroxyphenoxy)propyl 2-methylprop-2-enoate

C13H17NO4 — CID 143071517

IUPAC3-(4-amino-3-hydroxyphenoxy)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOc1ccc(N)c(O)c1
InChIInChI=1S/C13H17NO4/c1-9(2)13(16)18-7-3-6-17-10-4-5-11(14)12(15)8-10/h4-5,8,15H,1,3,6-7,14H2,2H3
InChIKeyLAGJAIAIYFAIPR-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.86
Rot. Bonds6

About 3-(4-amino-3-hydroxyphenoxy)propyl 2-methylprop-2-enoate

3-(4-amino-3-hydroxyphenoxy)propyl 2-methylprop-2-enoate (PubChem CID 143071517) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(4-amino-3-hydroxyphenoxy)propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(4-amino-3-hydroxyphenoxy)propyl 2-methylprop-2-enoate
PubChem CID143071517
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-(4-amino-3-hydroxyphenoxy)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOc1ccc(N)c(O)c1
InChIInChI=1S/C13H17NO4/c1-9(2)13(16)18-7-3-6-17-10-4-5-11(14)12(15)8-10/h4-5,8,15H,1,3,6-7,14H2,2H3
InChIKeyLAGJAIAIYFAIPR-UHFFFAOYSA-N
XLogP1.86
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.86
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-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate
CID 59739169
8-naphthalen-2-yloxyoctyl 2-methylprop-2-enoate
CID 67166599
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
8-[3-hydroxy-4-(2-hydroxybenzoyl)phenoxy]octyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 66671830
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate
CID 142701175
3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CID 23544685
4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate
CID 171768656
4-[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 155797964
3-(4-amino-3-hydroxy-2,6-dimethylphenoxy)propyl 2-methylprop-2-enoate
CID 143071513
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-hydroxyphenoxy)propyl 2-methylprop-2-enoate?
The IUPAC name of 3-(4-amino-3-hydroxyphenoxy)propyl 2-methylprop-2-enoate (CID 143071517) is 3-(4-amino-3-hydroxyphenoxy)propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-(4-amino-3-hydroxyphenoxy)propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-(4-amino-3-hydroxyphenoxy)propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOc1ccc(N)c(O)c1.
What is the InChIKey of 3-(4-amino-3-hydroxyphenoxy)propyl 2-methylprop-2-enoate?
The InChIKey is LAGJAIAIYFAIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)13(16)18-7-3-6-17-10-4-5-11(14)12(15)8-10/h4-5,8,15H,1,3,6-7,14H2,2H3.
What are the key properties of 3-(4-amino-3-hydroxyphenoxy)propyl 2-methylprop-2-enoate?
3-(4-amino-3-hydroxyphenoxy)propyl 2-methylprop-2-enoate has a molecular weight of 251.28 g/mol, XLogP of 1.86, 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-hydroxyphenoxy)propyl 2-methylprop-2-enoate is sourced from PubChem (CID 143071517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).