4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid

C15H23NO2 — CID 115218755

IUPAC4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid
SMILESCc1ccc(CCNCCCC(=O)O)c(C)c1C
InChIInChI=1S/C15H23NO2/c1-11-6-7-14(13(3)12(11)2)8-10-16-9-4-5-15(17)18/h6-7,16H,4-5,8-10H2,1-3H3,(H,17,18)
InChIKeyHMDLYUXTMBDKLO-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.61
Rot. Bonds7

About 4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid

4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid (PubChem CID 115218755) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid
PubChem CID115218755
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid
SMILESCc1ccc(CCNCCCC(=O)O)c(C)c1C
InChIInChI=1S/C15H23NO2/c1-11-6-7-14(13(3)12(11)2)8-10-16-9-4-5-15(17)18/h6-7,16H,4-5,8-10H2,1-3H3,(H,17,18)
InChIKeyHMDLYUXTMBDKLO-UHFFFAOYSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(2,3,4-trimethylphenyl)ethylamino]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-(2-methylphenyl)ethylamino]pentanoic acid
CID 103256373
1-[2-(2,3,4-trimethylphenyl)ethylamino]propan-2-one
CID 115235084
4-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]butanoic acid
CID 115218709
5-[(2,3,4-trimethylphenyl)methylamino]pentan-2-one
CID 115236544
4-[2-(2,4-dichlorophenyl)ethylamino]butanoic acid
CID 43377886
3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid
CID 115218318
4-hydroxy-N-[2-(2,3,4-trimethylphenyl)ethyl]butanamide
CID 115163128
4-(3-carboxypropylamino)butanoic acid
CID 4072500
N'-methyl-4-(2,3,4-trimethylphenyl)butanehydrazide
CID 116846569
2-methyl-1-N-[2-(2,3,4-trimethylphenyl)ethyl]propane-1,2-diamine
CID 115136210
2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid
CID 115164361
3-chloro-N-[2-(2,3,4-trimethylphenyl)ethyl]propanamide
CID 115162661

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid?
The IUPAC name of 4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid (CID 115218755) is 4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid.
What is the SMILES notation for 4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid?
The canonical SMILES for 4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid is Cc1ccc(CCNCCCC(=O)O)c(C)c1C.
What is the InChIKey of 4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid?
The InChIKey is HMDLYUXTMBDKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11-6-7-14(13(3)12(11)2)8-10-16-9-4-5-15(17)18/h6-7,16H,4-5,8-10H2,1-3H3,(H,17,18).
What are the key properties of 4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid?
4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid is sourced from PubChem (CID 115218755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).