4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid

C11H13NO3 — CID 69165191

IUPAC4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid
SMILESNc1ccc(CO)cc1C=CCC(=O)O
InChIInChI=1S/C11H13NO3/c12-10-5-4-8(7-13)6-9(10)2-1-3-11(14)15/h1-2,4-6,13H,3,7,12H2,(H,14,15)
InChIKeyABECJTFSZUGBEI-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.25
Rot. Bonds4

About 4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid

4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid (PubChem CID 69165191) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid.

Molecular Properties

Compound Name4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid
PubChem CID69165191
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid
SMILESNc1ccc(CO)cc1C=CCC(=O)O
InChIInChI=1S/C11H13NO3/c12-10-5-4-8(7-13)6-9(10)2-1-3-11(14)15/h1-2,4-6,13H,3,7,12H2,(H,14,15)
InChIKeyABECJTFSZUGBEI-UHFFFAOYSA-N
XLogP1.25
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-5-chlorophenyl)but-3-enoic acid
CID 91346863
[4-amino-3-[(E)-but-1-enyl]phenyl]methanol
CID 118593284
(E)-4-(2-aminophenyl)but-3-enoic acid
CID 50852404
4-[4-(hydroxymethyl)phenyl]but-3-enoic acid
CID 170483181
4-(4-amino-2,3-difluorophenyl)but-3-enoic acid
CID 170483621
3-amino-4-(3-carboxyprop-1-enyl)benzoic acid
CID 170483977
4-(3-amino-4-pyridinyl)but-3-enoic acid
CID 170483035
4-(2-amino-5-chlorophenyl)but-3-enamide
CID 170797582
4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid
CID 170483355
4-(4-amino-2-fluorophenyl)but-3-enoic acid
CID 170483256
ethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate
CID 170796017
4-(3-amino-4-methylphenyl)but-3-enoic acid
CID 170483298

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid?
The IUPAC name of 4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid (CID 69165191) is 4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid.
What is the SMILES notation for 4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid?
The canonical SMILES for 4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid is Nc1ccc(CO)cc1C=CCC(=O)O.
What is the InChIKey of 4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid?
The InChIKey is ABECJTFSZUGBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c12-10-5-4-8(7-13)6-9(10)2-1-3-11(14)15/h1-2,4-6,13H,3,7,12H2,(H,14,15).
What are the key properties of 4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid?
4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid is sourced from PubChem (CID 69165191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).