4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid

C16H17NO3 — CID 39369991

IUPAC4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
SMILESCOc1ccc(CN(C)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H17NO3/c1-17(11-12-3-9-15(20-2)10-4-12)14-7-5-13(6-8-14)16(18)19/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyYZVAHJOCPQZOMY-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.03
Rot. Bonds5

About 4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid

4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid (PubChem CID 39369991) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
PubChem CID39369991
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
SMILESCOc1ccc(CN(C)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H17NO3/c1-17(11-12-3-9-15(20-2)10-4-12)14-7-5-13(6-8-14)16(18)19/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyYZVAHJOCPQZOMY-UHFFFAOYSA-N
XLogP3.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid
CID 114485460
4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 67078697
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
4-[(4-methoxyphenyl)methyl-methylamino]benzenecarboximidamide
CID 61417684
4-[(4-methoxy-N-methylanilino)methyl]-N-methylaniline
CID 115212693
4-[(4-methoxyphenyl)methyl-methylamino]thiophene-2-carboxylic acid
CID 113403958
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid
CID 143767179
2-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 61417716
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid?
The IUPAC name of 4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid (CID 39369991) is 4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid is COc1ccc(CN(C)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid?
The InChIKey is YZVAHJOCPQZOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-17(11-12-3-9-15(20-2)10-4-12)14-7-5-13(6-8-14)16(18)19/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of 4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid?
4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid has a molecular weight of 271.32 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 39369991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).