4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid

C18H21NO4 — CID 3713118

IUPAC4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
SMILESCOc1ccc(CCNCc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C18H21NO4/c1-22-16-8-5-13(11-17(16)23-2)9-10-19-12-14-3-6-15(7-4-14)18(20)21/h3-8,11,19H,9-10,12H2,1-2H3,(H,20,21)
InChIKeyZDYGSDSHRCPIHM-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.73
Rot. Bonds8

About 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid

4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid (PubChem CID 3713118) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
PubChem CID3713118
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
SMILESCOc1ccc(CCNCc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C18H21NO4/c1-22-16-8-5-13(11-17(16)23-2)9-10-19-12-14-3-6-15(7-4-14)18(20)21/h3-8,11,19H,9-10,12H2,1-2H3,(H,20,21)
InChIKeyZDYGSDSHRCPIHM-UHFFFAOYSA-N
XLogP2.73
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic 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-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108891353
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid
CID 17367733
4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid
CID 108891296
2-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]ethanamine;hydrochloride
CID 17290561
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645
methyl 4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoate
CID 55473296
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 90486198
2-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367589
2-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine;oxalic acid
CID 17367721
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
2-[4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]phenoxy]ethanol;hydrochloride
CID 17213243
1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone
CID 110823596

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid (CID 3713118) is 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid is COc1ccc(CCNCc2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid?
The InChIKey is ZDYGSDSHRCPIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-22-16-8-5-13(11-17(16)23-2)9-10-19-12-14-3-6-15(7-4-14)18(20)21/h3-8,11,19H,9-10,12H2,1-2H3,(H,20,21).
What are the key properties of 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid?
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 3713118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).