4-(4-butan-2-ylphenyl)-3-(methylamino)butanoic acid

C15H23NO2 — CID 82350975

IUPAC4-(4-butan-2-ylphenyl)-3-(methylamino)butanoic acid
SMILESCCC(C)c1ccc(CC(CC(=O)O)NC)cc1
InChIInChI=1S/C15H23NO2/c1-4-11(2)13-7-5-12(6-8-13)9-14(16-3)10-15(17)18/h5-8,11,14,16H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyAJVFXLPIYMFMIX-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.81
Rot. Bonds7

About 4-(4-butan-2-ylphenyl)-3-(methylamino)butanoic acid

4-(4-butan-2-ylphenyl)-3-(methylamino)butanoic acid (PubChem CID 82350975) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-(4-butan-2-ylphenyl)-3-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-butan-2-ylphenyl)-3-(methylamino)butanoic acid
PubChem CID82350975
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-(4-butan-2-ylphenyl)-3-(methylamino)butanoic acid
SMILESCCC(C)c1ccc(CC(CC(=O)O)NC)cc1
InChIInChI=1S/C15H23NO2/c1-4-11(2)13-7-5-12(6-8-13)9-14(16-3)10-15(17)18/h5-8,11,14,16H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyAJVFXLPIYMFMIX-UHFFFAOYSA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-butan-2-ylphenyl)methyl]butanoic acid
CID 116930604
2-amino-3-(4-butan-2-ylphenyl)propanamide
CID 116850831
3-(3-methylbutylamino)-4-(4-propan-2-ylphenyl)butanoic acid
CID 82350519
2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid
CID 115141302
(3R)-3-(4-butan-2-ylphenoxy)butanoic acid
CID 107663488
3-(butan-2-ylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82350646
4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322816
(4S)-4-(methylamino)-5-(4-methylphenyl)pentan-2-one
CID 170393708
4-(4-chlorophenyl)-3-(ethylamino)butanoic acid
CID 82350545
5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82349312
4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoic acid
CID 82350676
4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid
CID 115218703

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylphenyl)-3-(methylamino)butanoic acid?
The IUPAC name of 4-(4-butan-2-ylphenyl)-3-(methylamino)butanoic acid (CID 82350975) is 4-(4-butan-2-ylphenyl)-3-(methylamino)butanoic acid.
What is the SMILES notation for 4-(4-butan-2-ylphenyl)-3-(methylamino)butanoic acid?
The canonical SMILES for 4-(4-butan-2-ylphenyl)-3-(methylamino)butanoic acid is CCC(C)c1ccc(CC(CC(=O)O)NC)cc1.
What is the InChIKey of 4-(4-butan-2-ylphenyl)-3-(methylamino)butanoic acid?
The InChIKey is AJVFXLPIYMFMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-11(2)13-7-5-12(6-8-13)9-14(16-3)10-15(17)18/h5-8,11,14,16H,4,9-10H2,1-3H3,(H,17,18).
What are the key properties of 4-(4-butan-2-ylphenyl)-3-(methylamino)butanoic acid?
4-(4-butan-2-ylphenyl)-3-(methylamino)butanoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylphenyl)-3-(methylamino)butanoic acid is sourced from PubChem (CID 82350975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).