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

C16H17NO4 — CID 43736031

IUPAC4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid
SMILESCOc1ccc(CNc2ccc(C(=O)O)cc2C)cc1O
InChIInChI=1S/C16H17NO4/c1-10-7-12(16(19)20)4-5-13(10)17-9-11-3-6-15(21-2)14(18)8-11/h3-8,17-18H,9H2,1-2H3,(H,19,20)
InChIKeyOAELNXSKEFMCRI-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.02
Rot. Bonds5

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

4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid (PubChem CID 43736031) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid
PubChem CID43736031
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid
SMILESCOc1ccc(CNc2ccc(C(=O)O)cc2C)cc1O
InChIInChI=1S/C16H17NO4/c1-10-7-12(16(19)20)4-5-13(10)17-9-11-3-6-15(21-2)14(18)8-11/h3-8,17-18H,9H2,1-2H3,(H,19,20)
InChIKeyOAELNXSKEFMCRI-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

Analyze 4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059044
4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid
CID 66472608
3-hydroxy-4-methoxybenzoic acid
CID 12575
4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid
CID 81436392
5-[(2,5-dichloro-4-methylanilino)methyl]-2-methoxyphenol
CID 104726290
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
4-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059393
2-methoxy-5-[(2,4,6-trimethylanilino)methyl]phenol
CID 39370195
3-hydroxy-4-methoxybenzoic acid;molecular hydrogen
CID 50930804
5-[[(6-bromo-2-methyl-3-pyridinyl)amino]methyl]-2-methoxyphenol
CID 104600016
4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid
CID 66543812

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid (CID 43736031) is 4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid is COc1ccc(CNc2ccc(C(=O)O)cc2C)cc1O.
What is the InChIKey of 4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid?
The InChIKey is OAELNXSKEFMCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10-7-12(16(19)20)4-5-13(10)17-9-11-3-6-15(21-2)14(18)8-11/h3-8,17-18H,9H2,1-2H3,(H,19,20).
What are the key properties of 4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid?
4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic 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 4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 43736031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).