5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid

C15H23NO2 — CID 115219079

IUPAC5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid
SMILESCc1ccc(CN(C)CCCCC(=O)O)c(C)c1
InChIInChI=1S/C15H23NO2/c1-12-7-8-14(13(2)10-12)11-16(3)9-5-4-6-15(17)18/h7-8,10H,4-6,9,11H2,1-3H3,(H,17,18)
InChIKeyXZHPXEPVTYEFLB-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.99
Rot. Bonds7

About 5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid

5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid (PubChem CID 115219079) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid
PubChem CID115219079
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid
SMILESCc1ccc(CN(C)CCCCC(=O)O)c(C)c1
InChIInChI=1S/C15H23NO2/c1-12-7-8-14(13(2)10-12)11-16(3)9-5-4-6-15(17)18/h7-8,10H,4-6,9,11H2,1-3H3,(H,17,18)
InChIKeyXZHPXEPVTYEFLB-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(4-fluoro-2-methylphenyl)methyl-methylamino]butanoic acid
CID 65067973
4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid
CID 106835028
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid
CID 114078387
4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid
CID 43362073
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 65063168
4-[(2,4-dimethylphenyl)methyl-methylamino]-2,2-dimethylbutanoic acid
CID 115221163
3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
CID 106835027
(E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid
CID 115237184
2-[2-(dimethylamino)ethyl-[(2,4-dimethylphenyl)methyl]amino]acetic acid
CID 107426131
2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250371
5-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpentanamide
CID 43346985

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid?
The IUPAC name of 5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid (CID 115219079) is 5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid.
What is the SMILES notation for 5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid?
The canonical SMILES for 5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid is Cc1ccc(CN(C)CCCCC(=O)O)c(C)c1.
What is the InChIKey of 5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid?
The InChIKey is XZHPXEPVTYEFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-12-7-8-14(13(2)10-12)11-16(3)9-5-4-6-15(17)18/h7-8,10H,4-6,9,11H2,1-3H3,(H,17,18).
What are the key properties of 5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid?
5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid is sourced from PubChem (CID 115219079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).