2-[dimethylamino-(2,5-dimethylphenyl)methyl]-3-methylbutanoic acid

C16H25NO2 — CID 116913158

IUPAC2-[dimethylamino-(2,5-dimethylphenyl)methyl]-3-methylbutanoic acid
SMILESCc1ccc(C)c(C(C(C(=O)O)C(C)C)N(C)C)c1
InChIInChI=1S/C16H25NO2/c1-10(2)14(16(18)19)15(17(5)6)13-9-11(3)7-8-12(13)4/h7-10,14-15H,1-6H3,(H,18,19)
InChIKeyBQTUWMMYNJVFJD-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.26
Rot. Bonds5

About 2-[dimethylamino-(2,5-dimethylphenyl)methyl]-3-methylbutanoic acid

2-[dimethylamino-(2,5-dimethylphenyl)methyl]-3-methylbutanoic acid (PubChem CID 116913158) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[dimethylamino-(2,5-dimethylphenyl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[dimethylamino-(2,5-dimethylphenyl)methyl]-3-methylbutanoic acid
PubChem CID116913158
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[dimethylamino-(2,5-dimethylphenyl)methyl]-3-methylbutanoic acid
SMILESCc1ccc(C)c(C(C(C(=O)O)C(C)C)N(C)C)c1
InChIInChI=1S/C16H25NO2/c1-10(2)14(16(18)19)15(17(5)6)13-9-11(3)7-8-12(13)4/h7-10,14-15H,1-6H3,(H,18,19)
InChIKeyBQTUWMMYNJVFJD-UHFFFAOYSA-N
XLogP3.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid
CID 116913163
2-[1-(2,5-dimethylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65060736
dimethylamino-(2,5-dimethylphenyl)methanol
CID 116909513
3-(2,5-dimethylphenyl)-4-methylpentan-2-one
CID 135184841
2-(2,5-dimethylphenyl)-3-oxopropanoic acid
CID 22600118
2-(3-chlorophenyl)-2-(2,5-dimethylphenyl)acetic acid
CID 82023364
2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid
CID 116913167
2-(2,5-dimethylphenyl)-3-phenylbutanoic acid
CID 82140170
4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid
CID 116938367
2-(aminomethyl)-3-(2,5-dimethylphenyl)butanoic acid
CID 69267265
2-(2,5-dimethylphenyl)-3-thiophen-2-ylpropanoic acid
CID 83951542
2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid
CID 62396840

Frequently Asked Questions

What is the IUPAC name of 2-[dimethylamino-(2,5-dimethylphenyl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[dimethylamino-(2,5-dimethylphenyl)methyl]-3-methylbutanoic acid (CID 116913158) is 2-[dimethylamino-(2,5-dimethylphenyl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[dimethylamino-(2,5-dimethylphenyl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[dimethylamino-(2,5-dimethylphenyl)methyl]-3-methylbutanoic acid is Cc1ccc(C)c(C(C(C(=O)O)C(C)C)N(C)C)c1.
What is the InChIKey of 2-[dimethylamino-(2,5-dimethylphenyl)methyl]-3-methylbutanoic acid?
The InChIKey is BQTUWMMYNJVFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-10(2)14(16(18)19)15(17(5)6)13-9-11(3)7-8-12(13)4/h7-10,14-15H,1-6H3,(H,18,19).
What are the key properties of 2-[dimethylamino-(2,5-dimethylphenyl)methyl]-3-methylbutanoic acid?
2-[dimethylamino-(2,5-dimethylphenyl)methyl]-3-methylbutanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethylamino-(2,5-dimethylphenyl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 116913158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).