3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid

C15H15NO4 — CID 43217223

IUPAC3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid
SMILESCOc1cc(CNc2cccc(C(=O)O)c2)ccc1O
InChIInChI=1S/C15H15NO4/c1-20-14-7-10(5-6-13(14)17)9-16-12-4-2-3-11(8-12)15(18)19/h2-8,16-17H,9H2,1H3,(H,18,19)
InChIKeyQIONYSSGCNQPQO-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.71
Rot. Bonds5

About 3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid

3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid (PubChem CID 43217223) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid
PubChem CID43217223
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid
SMILESCOc1cc(CNc2cccc(C(=O)O)c2)ccc1O
InChIInChI=1S/C15H15NO4/c1-20-14-7-10(5-6-13(14)17)9-16-12-4-2-3-11(8-12)15(18)19/h2-8,16-17H,9H2,1H3,(H,18,19)
InChIKeyQIONYSSGCNQPQO-UHFFFAOYSA-N
XLogP2.71
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]anilino]acetic acid
CID 46999868
4-[(3-hydroxy-4-methoxyanilino)methyl]-2-methoxyphenol
CID 43743646
methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
CID 107685353
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
CID 43321816
3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide
CID 107811270
2-methoxy-4-[(4-methylanilino)methyl]phenol
CID 4093534
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537
3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
CID 166909603
benzoic acid;4-hydroxy-3-methoxybenzoic acid
CID 159798679
2-methoxy-4-[(3,4,5-trifluoroanilino)methyl]phenol
CID 62809836
3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid
CID 118636142
4-[(3-bromo-4-methylanilino)methyl]-2-methoxyphenol
CID 63333437

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid?
The IUPAC name of 3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid (CID 43217223) is 3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid is COc1cc(CNc2cccc(C(=O)O)c2)ccc1O.
What is the InChIKey of 3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid?
The InChIKey is QIONYSSGCNQPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-20-14-7-10(5-6-13(14)17)9-16-12-4-2-3-11(8-12)15(18)19/h2-8,16-17H,9H2,1H3,(H,18,19).
What are the key properties of 3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid?
3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid has a molecular weight of 273.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 43217223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).