4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid

C14H21NO5 — CID 60782759

IUPAC4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid
SMILESCOc1ccc(CNCCCC(=O)O)c(OC)c1OC
InChIInChI=1S/C14H21NO5/c1-18-11-7-6-10(13(19-2)14(11)20-3)9-15-8-4-5-12(16)17/h6-7,15H,4-5,8-9H2,1-3H3,(H,16,17)
InChIKeyRDTKEZANJMTIDN-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.67
Rot. Bonds9

About 4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid

4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid (PubChem CID 60782759) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid
PubChem CID60782759
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid
SMILESCOc1ccc(CNCCCC(=O)O)c(OC)c1OC
InChIInChI=1S/C14H21NO5/c1-18-11-7-6-10(13(19-2)14(11)20-3)9-15-8-4-5-12(16)17/h6-7,15H,4-5,8-9H2,1-3H3,(H,16,17)
InChIKeyRDTKEZANJMTIDN-UHFFFAOYSA-N
XLogP1.67
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic 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

5-[(2,3,4-trimethoxyphenyl)methylamino]pentanamide
CID 106234716
3-[(2,3,4-trimethoxyphenyl)methylamino]propanamide
CID 43553337
4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123
5-[(2,4-dimethoxy-3-methylphenyl)methylamino]pentan-2-one
CID 115236495
N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine
CID 60895231
N-benzyl-3-[(2,3,4-trimethoxyphenyl)methylamino]propanamide
CID 51129427
3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 115632884
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid
CID 115218601
5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine
CID 79003454
oxalic acid;1-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 17052977
2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367731

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid?
The IUPAC name of 4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid (CID 60782759) is 4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid is COc1ccc(CNCCCC(=O)O)c(OC)c1OC.
What is the InChIKey of 4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid?
The InChIKey is RDTKEZANJMTIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-18-11-7-6-10(13(19-2)14(11)20-3)9-15-8-4-5-12(16)17/h6-7,15H,4-5,8-9H2,1-3H3,(H,16,17).
What are the key properties of 4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid?
4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid has a molecular weight of 283.32 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid is sourced from PubChem (CID 60782759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).