2-[1-(2,4-dimethylphenyl)ethylamino]butanoic acid

C14H21NO2 — CID 115353088

IUPAC2-[1-(2,4-dimethylphenyl)ethylamino]butanoic acid
SMILESCCC(NC(C)c1ccc(C)cc1C)C(=O)O
InChIInChI=1S/C14H21NO2/c1-5-13(14(16)17)15-11(4)12-7-6-9(2)8-10(12)3/h6-8,11,13,15H,5H2,1-4H3,(H,16,17)
InChIKeyAUJFLVKJEQKAIR-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.82
Rot. Bonds5

About 2-[1-(2,4-dimethylphenyl)ethylamino]butanoic acid

2-[1-(2,4-dimethylphenyl)ethylamino]butanoic acid (PubChem CID 115353088) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)ethylamino]butanoic acid
PubChem CID115353088
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-[1-(2,4-dimethylphenyl)ethylamino]butanoic acid
SMILESCCC(NC(C)c1ccc(C)cc1C)C(=O)O
InChIInChI=1S/C14H21NO2/c1-5-13(14(16)17)15-11(4)12-7-6-9(2)8-10(12)3/h6-8,11,13,15H,5H2,1-4H3,(H,16,17)
InChIKeyAUJFLVKJEQKAIR-UHFFFAOYSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[1-(2,4-dimethylphenyl)ethylamino]-4-methylpentanoate
CID 43689048
N-[1-(2,4-dimethylphenyl)ethyl]-2-methylpentan-3-amine
CID 63449366
N-[1-(2,4-dimethylphenyl)ethyl]-3-methylpentan-2-amine
CID 63448845
2-[1-(2,4-dimethylphenyl)ethylamino]-N-propylpropanamide
CID 43684840
4-[1-[1-(2,4-dimethylphenyl)ethylamino]propyl]phenol
CID 60944426
2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]butanoic acid
CID 81380426
N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 17327567
3-[1-(2,4-dimethylphenyl)ethylamino]butan-1-ol
CID 81339355
(1S)-N-[1-(2,4-dimethylphenyl)ethyl]-1-phenylethanamine
CID 81350273
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]hydroxylamine
CID 130067534
2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid
CID 82100133
N-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine
CID 113262096

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)ethylamino]butanoic acid?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)ethylamino]butanoic acid (CID 115353088) is 2-[1-(2,4-dimethylphenyl)ethylamino]butanoic acid.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)ethylamino]butanoic acid?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)ethylamino]butanoic acid is CCC(NC(C)c1ccc(C)cc1C)C(=O)O.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)ethylamino]butanoic acid?
The InChIKey is AUJFLVKJEQKAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-13(14(16)17)15-11(4)12-7-6-9(2)8-10(12)3/h6-8,11,13,15H,5H2,1-4H3,(H,16,17).
What are the key properties of 2-[1-(2,4-dimethylphenyl)ethylamino]butanoic acid?
2-[1-(2,4-dimethylphenyl)ethylamino]butanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)ethylamino]butanoic acid is sourced from PubChem (CID 115353088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).