3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid

C13H19NO3 — CID 98784083

IUPAC3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid
SMILESCOc1cc(C)c(CNCCC(=O)O)cc1C
InChIInChI=1S/C13H19NO3/c1-9-7-12(17-3)10(2)6-11(9)8-14-5-4-13(15)16/h6-7,14H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyPTPKFNMEHQUQAM-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.88
Rot. Bonds6

About 3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid

3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid (PubChem CID 98784083) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid
PubChem CID98784083
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid
SMILESCOc1cc(C)c(CNCCC(=O)O)cc1C
InChIInChI=1S/C13H19NO3/c1-9-7-12(17-3)10(2)6-11(9)8-14-5-4-13(15)16/h6-7,14H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyPTPKFNMEHQUQAM-UHFFFAOYSA-N
XLogP1.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic 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

2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid
CID 43465736
methyl 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]acetate
CID 115232862
1-[(4-methoxy-2,5-dimethylphenyl)methylamino]propan-2-one
CID 115234701
4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid
CID 115219916
[(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol
CID 115227904
5-(4-methoxy-2,5-dimethylphenyl)pentanoic acid
CID 93185741
3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 43112090
3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid
CID 98033447
N'-[(4-methoxy-2,5-dimethylphenyl)methyl]butane-1,4-diamine
CID 115201196
3-[(2,4-dimethylphenyl)methylamino]propanoic acid
CID 43139974
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid
CID 104663774
4-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]butanoic acid
CID 115218709

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid (CID 98784083) is 3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid is COc1cc(C)c(CNCCC(=O)O)cc1C.
What is the InChIKey of 3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid?
The InChIKey is PTPKFNMEHQUQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-7-12(17-3)10(2)6-11(9)8-14-5-4-13(15)16/h6-7,14H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of 3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid?
3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 98784083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).