3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid

C14H21NO2 — CID 115218318

IUPAC3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid
SMILESCc1ccc(CN(C)CCC(=O)O)c(C)c1C
InChIInChI=1S/C14H21NO2/c1-10-5-6-13(12(3)11(10)2)9-15(4)8-7-14(16)17/h5-6H,7-9H2,1-4H3,(H,16,17)
InChIKeyASUIRKCHGBJKPR-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.52
Rot. Bonds5

About 3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid

3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid (PubChem CID 115218318) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid
PubChem CID115218318
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid
SMILESCc1ccc(CN(C)CCC(=O)O)c(C)c1C
InChIInChI=1S/C14H21NO2/c1-10-5-6-13(12(3)11(10)2)9-15(4)8-7-14(16)17/h5-6H,7-9H2,1-4H3,(H,16,17)
InChIKeyASUIRKCHGBJKPR-UHFFFAOYSA-N
XLogP2.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115163716
methyl 2-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]acetate
CID 115232994
3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid
CID 115123086
[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methanol
CID 115229232
3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 65063168
methyl N-methyl-N-[(2,3,4-trimethylphenyl)methyl]carbamate
CID 115190697
3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid
CID 117042453
2-[[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115221617
4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid
CID 115218755
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid
CID 114078387
5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid
CID 115219079
3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
CID 106835027

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid (CID 115218318) is 3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid is Cc1ccc(CN(C)CCC(=O)O)c(C)c1C.
What is the InChIKey of 3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid?
The InChIKey is ASUIRKCHGBJKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-5-6-13(12(3)11(10)2)9-15(4)8-7-14(16)17/h5-6H,7-9H2,1-4H3,(H,16,17).
What are the key properties of 3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid?
3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 115218318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).