4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid

C15H23NO2 — CID 114078387

IUPAC4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid
SMILESCc1cc(C)c(CN(C)CCCC(=O)O)cc1C
InChIInChI=1S/C15H23NO2/c1-11-8-13(3)14(9-12(11)2)10-16(4)7-5-6-15(17)18/h8-9H,5-7,10H2,1-4H3,(H,17,18)
InChIKeyXLRAZSDSMPNAIQ-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.91
Rot. Bonds6

About 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid

4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid (PubChem CID 114078387) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid
PubChem CID114078387
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid
SMILESCc1cc(C)c(CN(C)CCCC(=O)O)cc1C
InChIInChI=1S/C15H23NO2/c1-11-8-13(3)14(9-12(11)2)10-16(4)7-5-6-15(17)18/h8-9H,5-7,10H2,1-4H3,(H,17,18)
InChIKeyXLRAZSDSMPNAIQ-UHFFFAOYSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-fluoro-2-methylphenyl)methyl-methylamino]butanoic acid
CID 65067973
5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid
CID 115219079
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115163709
4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid
CID 106835028
4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid
CID 117045167
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile
CID 115231827
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid
CID 115218797
4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068329
3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid
CID 115218318
3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 65063168
methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate
CID 105374749
3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile
CID 115230986

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid (CID 114078387) is 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid is Cc1cc(C)c(CN(C)CCCC(=O)O)cc1C.
What is the InChIKey of 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid?
The InChIKey is XLRAZSDSMPNAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11-8-13(3)14(9-12(11)2)10-16(4)7-5-6-15(17)18/h8-9H,5-7,10H2,1-4H3,(H,17,18).
What are the key properties of 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid?
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid is sourced from PubChem (CID 114078387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).