4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid

C16H25NO2 — CID 82351058

IUPAC4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid
SMILESCc1ccc(C)c(CC(CC(=O)O)NCC(C)C)c1
InChIInChI=1S/C16H25NO2/c1-11(2)10-17-15(9-16(18)19)8-14-7-12(3)5-6-13(14)4/h5-7,11,15,17H,8-10H2,1-4H3,(H,18,19)
InChIKeyGCOJOAHXRFKTLD-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.93
Rot. Bonds7

About 4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid

4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid (PubChem CID 82351058) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid
PubChem CID82351058
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid
SMILESCc1ccc(C)c(CC(CC(=O)O)NCC(C)C)c1
InChIInChI=1S/C16H25NO2/c1-11(2)10-17-15(9-16(18)19)8-14-7-12(3)5-6-13(14)4/h5-7,11,15,17H,8-10H2,1-4H3,(H,18,19)
InChIKeyGCOJOAHXRFKTLD-UHFFFAOYSA-N
XLogP2.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(cyclohexylamino)-4-(2,5-dimethylphenyl)butanoic acid
CID 82351068
3-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 82351078
3-[2-(dimethylamino)ethylamino]-4-(2,4-dimethylphenyl)butanoic acid
CID 82350617
4-(2,5-dimethoxyphenyl)-3-(2-methylpropylamino)butanoic acid
CID 82350796
methyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate
CID 82351628
4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid
CID 115164660
ethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate
CID 82351927
1-(2,5-dimethylphenyl)-4-methylpentan-2-one
CID 61481922
(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one
CID 62394273
(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid
CID 62538173
2-[(2,5-dimethylphenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 63522399

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid?
The IUPAC name of 4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid (CID 82351058) is 4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid?
The canonical SMILES for 4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid is Cc1ccc(C)c(CC(CC(=O)O)NCC(C)C)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid?
The InChIKey is GCOJOAHXRFKTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-11(2)10-17-15(9-16(18)19)8-14-7-12(3)5-6-13(14)4/h5-7,11,15,17H,8-10H2,1-4H3,(H,18,19).
What are the key properties of 4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid?
4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid has a molecular weight of 263.38 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid is sourced from PubChem (CID 82351058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).