2-[(4-amino-3-hydroxyphenyl)methyl]benzoic acid

C14H13NO3 — CID 175137098

IUPAC2-[(4-amino-3-hydroxyphenyl)methyl]benzoic acid
SMILESNc1ccc(Cc2ccccc2C(=O)O)cc1O
InChIInChI=1S/C14H13NO3/c15-12-6-5-9(8-13(12)16)7-10-3-1-2-4-11(10)14(17)18/h1-6,8,16H,7,15H2,(H,17,18)
InChIKeyQWNRGOWTDITKTA-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.26
Rot. Bonds3

About 2-[(4-amino-3-hydroxyphenyl)methyl]benzoic acid

2-[(4-amino-3-hydroxyphenyl)methyl]benzoic acid (PubChem CID 175137098) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-[(4-amino-3-hydroxyphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-amino-3-hydroxyphenyl)methyl]benzoic acid
PubChem CID175137098
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name2-[(4-amino-3-hydroxyphenyl)methyl]benzoic acid
SMILESNc1ccc(Cc2ccccc2C(=O)O)cc1O
InChIInChI=1S/C14H13NO3/c15-12-6-5-9(8-13(12)16)7-10-3-1-2-4-11(10)14(17)18/h1-6,8,16H,7,15H2,(H,17,18)
InChIKeyQWNRGOWTDITKTA-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
2-[[4-(aminomethyl)phenyl]methyl]benzoic acid
CID 19794414
2-amino-5-benzylbenzoic acid
CID 23538086
2-[[4-(2-phenylethynyl)phenyl]methyl]benzoic acid
CID 142972034
2-aminobenzoic acid;2-aminophenol
CID 23062986
2-[(4-bromo-2-hydroxyphenyl)methyl]benzoic acid
CID 67045068
2-amino-5-[(3-aminophenyl)methyl]phenol
CID 23106868
2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid
CID 928521
2-[2-(2-hydroxyphenyl)-2-oxoethyl]benzoic acid
CID 10729737
4-[(2-aminophenyl)methyl]benzoic acid
CID 22360767
5-benzyl-2,3,4-trihydroxybenzoic acid
CID 175212254
2-[(2,6-dimethylphenyl)methyl]benzoic acid
CID 158215525

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-hydroxyphenyl)methyl]benzoic acid?
The IUPAC name of 2-[(4-amino-3-hydroxyphenyl)methyl]benzoic acid (CID 175137098) is 2-[(4-amino-3-hydroxyphenyl)methyl]benzoic acid.
What is the SMILES notation for 2-[(4-amino-3-hydroxyphenyl)methyl]benzoic acid?
The canonical SMILES for 2-[(4-amino-3-hydroxyphenyl)methyl]benzoic acid is Nc1ccc(Cc2ccccc2C(=O)O)cc1O.
What is the InChIKey of 2-[(4-amino-3-hydroxyphenyl)methyl]benzoic acid?
The InChIKey is QWNRGOWTDITKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c15-12-6-5-9(8-13(12)16)7-10-3-1-2-4-11(10)14(17)18/h1-6,8,16H,7,15H2,(H,17,18).
What are the key properties of 2-[(4-amino-3-hydroxyphenyl)methyl]benzoic acid?
2-[(4-amino-3-hydroxyphenyl)methyl]benzoic acid has a molecular weight of 243.26 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-hydroxyphenyl)methyl]benzoic acid is sourced from PubChem (CID 175137098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).