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

C12H17NO2 — CID 43139974

IUPAC3-[(2,4-dimethylphenyl)methylamino]propanoic acid
SMILESCc1ccc(CNCCC(=O)O)c(C)c1
InChIInChI=1S/C12H17NO2/c1-9-3-4-11(10(2)7-9)8-13-6-5-12(14)15/h3-4,7,13H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyOJBVRFUQBLMCKH-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.87
Rot. Bonds5

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

3-[(2,4-dimethylphenyl)methylamino]propanoic acid (PubChem CID 43139974) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)methylamino]propanoic acid
PubChem CID43139974
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-[(2,4-dimethylphenyl)methylamino]propanoic acid
SMILESCc1ccc(CNCCC(=O)O)c(C)c1
InChIInChI=1S/C12H17NO2/c1-9-3-4-11(10(2)7-9)8-13-6-5-12(14)15/h3-4,7,13H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyOJBVRFUQBLMCKH-UHFFFAOYSA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate
CID 54920507
N-[2-[(2,4-dimethylphenyl)methylamino]ethyl]-2-methylpropanamide
CID 28650775
5-[(2,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219012
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
1-[(2,4-dimethylphenyl)methylamino]propan-2-one
CID 115234682
2-[(2-chloro-4-methylphenyl)methylamino]acetic acid
CID 106865112
3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid
CID 98784083
5-[(2,5-dimethylphenyl)methylamino]-4-hydroxypentanoic acid
CID 115122672
3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid
CID 112606379
5-[(2,4-dimethylphenyl)methylamino]pentan-2-ol
CID 107267917
(2S)-1-[(2,4-dimethylphenyl)methylamino]propan-2-ol
CID 93033161
4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(2,4-dimethylphenyl)methylamino]propanoic acid (CID 43139974) is 3-[(2,4-dimethylphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(2,4-dimethylphenyl)methylamino]propanoic acid is Cc1ccc(CNCCC(=O)O)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)methylamino]propanoic acid?
The InChIKey is OJBVRFUQBLMCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9-3-4-11(10(2)7-9)8-13-6-5-12(14)15/h3-4,7,13H,5-6,8H2,1-2H3,(H,14,15).
What are the key properties of 3-[(2,4-dimethylphenyl)methylamino]propanoic acid?
3-[(2,4-dimethylphenyl)methylamino]propanoic acid has a molecular weight of 207.27 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 43139974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).