3-[4-(aminomethyl)-2-hydroxyphenyl]prop-2-enoic acid

C10H11NO3 — CID 118648523

IUPAC3-[4-(aminomethyl)-2-hydroxyphenyl]prop-2-enoic acid
SMILESNCc1ccc(C=CC(=O)O)c(O)c1
InChIInChI=1S/C10H11NO3/c11-6-7-1-2-8(9(12)5-7)3-4-10(13)14/h1-5,12H,6,11H2,(H,13,14)
InChIKeyXJAOBARSQGSWNA-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.95
Rot. Bonds3

About 3-[4-(aminomethyl)-2-hydroxyphenyl]prop-2-enoic acid

3-[4-(aminomethyl)-2-hydroxyphenyl]prop-2-enoic acid (PubChem CID 118648523) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-2-hydroxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(aminomethyl)-2-hydroxyphenyl]prop-2-enoic acid
PubChem CID118648523
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name3-[4-(aminomethyl)-2-hydroxyphenyl]prop-2-enoic acid
SMILESNCc1ccc(C=CC(=O)O)c(O)c1
InChIInChI=1S/C10H11NO3/c11-6-7-1-2-8(9(12)5-7)3-4-10(13)14/h1-5,12H,6,11H2,(H,13,14)
InChIKeyXJAOBARSQGSWNA-UHFFFAOYSA-N
XLogP0.95
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 68848924
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
3-(2,4-dihydroxyphenyl)prop-2-enoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 175310617
3-[2-hydroxy-4-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid
CID 70138823
3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
CID 71354565
(Z)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
CID 54583307
(E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid
CID 118829196
2-phenylethyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate
CID 102321719
(E)-3-[4-(3-chloro-2-oxopropyl)-2-methylphenyl]prop-2-enoic acid
CID 134627537
4-[3-(aminomethyl)phenyl]but-2-enoic acid
CID 174653226
3-(2,5-diethylphenyl)prop-2-enoic acid
CID 73455983

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-2-hydroxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(aminomethyl)-2-hydroxyphenyl]prop-2-enoic acid (CID 118648523) is 3-[4-(aminomethyl)-2-hydroxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(aminomethyl)-2-hydroxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(aminomethyl)-2-hydroxyphenyl]prop-2-enoic acid is NCc1ccc(C=CC(=O)O)c(O)c1.
What is the InChIKey of 3-[4-(aminomethyl)-2-hydroxyphenyl]prop-2-enoic acid?
The InChIKey is XJAOBARSQGSWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c11-6-7-1-2-8(9(12)5-7)3-4-10(13)14/h1-5,12H,6,11H2,(H,13,14).
What are the key properties of 3-[4-(aminomethyl)-2-hydroxyphenyl]prop-2-enoic acid?
3-[4-(aminomethyl)-2-hydroxyphenyl]prop-2-enoic acid has a molecular weight of 193.20 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-2-hydroxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 118648523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).