4-(2,4-dimethylphenyl)-3-(dipropylamino)butanoic acid

C18H29NO2 — CID 82352300

IUPAC4-(2,4-dimethylphenyl)-3-(dipropylamino)butanoic acid
SMILESCCCN(CCC)C(CC(=O)O)Cc1ccc(C)cc1C
InChIInChI=1S/C18H29NO2/c1-5-9-19(10-6-2)17(13-18(20)21)12-16-8-7-14(3)11-15(16)4/h7-8,11,17H,5-6,9-10,12-13H2,1-4H3,(H,20,21)
InChIKeyPNGJSVIDBOZJQR-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.81
Rot. Bonds9

About 4-(2,4-dimethylphenyl)-3-(dipropylamino)butanoic acid

4-(2,4-dimethylphenyl)-3-(dipropylamino)butanoic acid (PubChem CID 82352300) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-3-(dipropylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-3-(dipropylamino)butanoic acid
PubChem CID82352300
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name4-(2,4-dimethylphenyl)-3-(dipropylamino)butanoic acid
SMILESCCCN(CCC)C(CC(=O)O)Cc1ccc(C)cc1C
InChIInChI=1S/C18H29NO2/c1-5-9-19(10-6-2)17(13-18(20)21)12-16-8-7-14(3)11-15(16)4/h7-8,11,17H,5-6,9-10,12-13H2,1-4H3,(H,20,21)
InChIKeyPNGJSVIDBOZJQR-UHFFFAOYSA-N
XLogP3.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(dimethylamino)ethylamino]-4-(2,4-dimethylphenyl)butanoic acid
CID 82350617
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
ethyl 2-amino-3-(2,4-dimethylphenyl)propanoate
CID 4031511
4-[2-(2,4-dimethylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
CID 115123138
3-(2,4-dimethylphenyl)-2-fluoropropanoic acid
CID 81357864
(3R)-3-amino-4-(2,4-dimethylphenyl)butanamide
CID 168863362
3-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 167740736
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
N-[(2,4-dimethylphenyl)methyl]-N-propylthiohydroxylamine;yttrium
CID 142822248
2-(2,4-dimethylphenyl)ethyl-methylcarbamic acid
CID 115171227
2-amino-3-(2,4-dimethylphenyl)-N',N'-dimethylpropanehydrazide
CID 116849913
2-[2-(dimethylamino)ethyl-[(2,4-dimethylphenyl)methyl]amino]acetic acid
CID 107426131

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-3-(dipropylamino)butanoic acid?
The IUPAC name of 4-(2,4-dimethylphenyl)-3-(dipropylamino)butanoic acid (CID 82352300) is 4-(2,4-dimethylphenyl)-3-(dipropylamino)butanoic acid.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-3-(dipropylamino)butanoic acid?
The canonical SMILES for 4-(2,4-dimethylphenyl)-3-(dipropylamino)butanoic acid is CCCN(CCC)C(CC(=O)O)Cc1ccc(C)cc1C.
What is the InChIKey of 4-(2,4-dimethylphenyl)-3-(dipropylamino)butanoic acid?
The InChIKey is PNGJSVIDBOZJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-5-9-19(10-6-2)17(13-18(20)21)12-16-8-7-14(3)11-15(16)4/h7-8,11,17H,5-6,9-10,12-13H2,1-4H3,(H,20,21).
What are the key properties of 4-(2,4-dimethylphenyl)-3-(dipropylamino)butanoic acid?
4-(2,4-dimethylphenyl)-3-(dipropylamino)butanoic acid has a molecular weight of 291.44 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-3-(dipropylamino)butanoic acid is sourced from PubChem (CID 82352300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).