3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid

C15H23NO3 — CID 115219485

IUPAC3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cc(C)c(CN(C)CC(C)C(=O)O)cc1C
InChIInChI=1S/C15H23NO3/c1-10-7-14(19-5)11(2)6-13(10)9-16(4)8-12(3)15(17)18/h6-7,12H,8-9H2,1-5H3,(H,17,18)
InChIKeyAPPASMXWGCGWJH-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.46
Rot. Bonds6

About 3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid

3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 115219485) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID115219485
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cc(C)c(CN(C)CC(C)C(=O)O)cc1C
InChIInChI=1S/C15H23NO3/c1-10-7-14(19-5)11(2)6-13(10)9-16(4)8-12(3)15(17)18/h6-7,12H,8-9H2,1-5H3,(H,17,18)
InChIKeyAPPASMXWGCGWJH-UHFFFAOYSA-N
XLogP2.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylpropan-2-amine
CID 117044002
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194766
2-methyl-3-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]propanoic acid
CID 115219486
N-ethyl-N'-[(4-methoxy-2,5-dimethylphenyl)methyl]-N'-methylethane-1,2-diamine
CID 115205904
3-[(5,6-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropanoic acid
CID 122046908
3-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 117321917
3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65067189
2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid
CID 82483229
[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methanol
CID 115229170
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115134136
3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65316606

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid (CID 115219485) is 3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid is COc1cc(C)c(CN(C)CC(C)C(=O)O)cc1C.
What is the InChIKey of 3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is APPASMXWGCGWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10-7-14(19-5)11(2)6-13(10)9-16(4)8-12(3)15(17)18/h6-7,12H,8-9H2,1-5H3,(H,17,18).
What are the key properties of 3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid?
3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 115219485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).