3-amino-5-[4-(hydroxymethyl)phenyl]benzoic acid

C14H13NO3 — CID 53225367

IUPAC3-amino-5-[4-(hydroxymethyl)phenyl]benzoic acid
SMILESNc1cc(C(=O)O)cc(-c2ccc(CO)cc2)c1
InChIInChI=1S/C14H13NO3/c15-13-6-11(5-12(7-13)14(17)18)10-3-1-9(8-16)2-4-10/h1-7,16H,8,15H2,(H,17,18)
InChIKeyUYMIHZHYIJRYHX-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.13
Rot. Bonds3

About 3-amino-5-[4-(hydroxymethyl)phenyl]benzoic acid

3-amino-5-[4-(hydroxymethyl)phenyl]benzoic acid (PubChem CID 53225367) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-amino-5-[4-(hydroxymethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-amino-5-[4-(hydroxymethyl)phenyl]benzoic acid
PubChem CID53225367
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name3-amino-5-[4-(hydroxymethyl)phenyl]benzoic acid
SMILESNc1cc(C(=O)O)cc(-c2ccc(CO)cc2)c1
InChIInChI=1S/C14H13NO3/c15-13-6-11(5-12(7-13)14(17)18)10-3-1-9(8-16)2-4-10/h1-7,16H,8,15H2,(H,17,18)
InChIKeyUYMIHZHYIJRYHX-UHFFFAOYSA-N
XLogP2.13
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-(hydroxymethyl)phenyl]benzoic acid?
The IUPAC name of 3-amino-5-[4-(hydroxymethyl)phenyl]benzoic acid (CID 53225367) is 3-amino-5-[4-(hydroxymethyl)phenyl]benzoic acid.
What is the SMILES notation for 3-amino-5-[4-(hydroxymethyl)phenyl]benzoic acid?
The canonical SMILES for 3-amino-5-[4-(hydroxymethyl)phenyl]benzoic acid is Nc1cc(C(=O)O)cc(-c2ccc(CO)cc2)c1.
What is the InChIKey of 3-amino-5-[4-(hydroxymethyl)phenyl]benzoic acid?
The InChIKey is UYMIHZHYIJRYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c15-13-6-11(5-12(7-13)14(17)18)10-3-1-9(8-16)2-4-10/h1-7,16H,8,15H2,(H,17,18).
What are the key properties of 3-amino-5-[4-(hydroxymethyl)phenyl]benzoic acid?
3-amino-5-[4-(hydroxymethyl)phenyl]benzoic acid has a molecular weight of 243.26 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-(hydroxymethyl)phenyl]benzoic acid is sourced from PubChem (CID 53225367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).