3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid

C16H17NO4 — CID 63743460

IUPAC3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1cc(C)ccc1O
InChIInChI=1S/C16H17NO4/c1-10-3-5-14(18)12(7-10)9-17-13-8-11(16(19)20)4-6-15(13)21-2/h3-8,17-18H,9H2,1-2H3,(H,19,20)
InChIKeyDGTAASGKGYYMQO-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.02
Rot. Bonds5

About 3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid

3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid (PubChem CID 63743460) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid
PubChem CID63743460
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1cc(C)ccc1O
InChIInChI=1S/C16H17NO4/c1-10-3-5-14(18)12(7-10)9-17-13-8-11(16(19)20)4-6-15(13)21-2/h3-8,17-18H,9H2,1-2H3,(H,19,20)
InChIKeyDGTAASGKGYYMQO-UHFFFAOYSA-N
XLogP3.02
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(2-tert-butylanilino)methyl]-4-methylphenol;2-[(2-methoxyanilino)methyl]-4-methylphenol
CID 167564894
2-[(5-chloro-2,4-dimethoxyanilino)methyl]-4-methylphenol
CID 63323505
4-methoxy-3-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17058758
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059836
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
CID 63326548
3-[(2-hydroxy-5-methylphenyl)methylamino]-N,4-dimethylbenzamide
CID 63324723
3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid
CID 63742283
3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 43727465
3,4-dimethoxy-5-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]benzoic acid
CID 119214247
4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid
CID 107694345
3-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylamino]-4-methoxybenzoic acid
CID 17058751

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid (CID 63743460) is 3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NCc1cc(C)ccc1O.
What is the InChIKey of 3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid?
The InChIKey is DGTAASGKGYYMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10-3-5-14(18)12(7-10)9-17-13-8-11(16(19)20)4-6-15(13)21-2/h3-8,17-18H,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid?
3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid has a molecular weight of 287.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 63743460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).