3-[2-(3,4-dimethylphenyl)ethyl-methylamino]-2,2-dimethylpropanoic acid

C16H25NO2 — CID 115136669

IUPAC3-[2-(3,4-dimethylphenyl)ethyl-methylamino]-2,2-dimethylpropanoic acid
SMILESCc1ccc(CCN(C)CC(C)(C)C(=O)O)cc1C
InChIInChI=1S/C16H25NO2/c1-12-6-7-14(10-13(12)2)8-9-17(5)11-16(3,4)15(18)19/h6-7,10H,8-9,11H2,1-5H3,(H,18,19)
InChIKeyQJEPUAREUWQEKM-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.89
Rot. Bonds6

About 3-[2-(3,4-dimethylphenyl)ethyl-methylamino]-2,2-dimethylpropanoic acid

3-[2-(3,4-dimethylphenyl)ethyl-methylamino]-2,2-dimethylpropanoic acid (PubChem CID 115136669) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-[2-(3,4-dimethylphenyl)ethyl-methylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-(3,4-dimethylphenyl)ethyl-methylamino]-2,2-dimethylpropanoic acid
PubChem CID115136669
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-[2-(3,4-dimethylphenyl)ethyl-methylamino]-2,2-dimethylpropanoic acid
SMILESCc1ccc(CCN(C)CC(C)(C)C(=O)O)cc1C
InChIInChI=1S/C16H25NO2/c1-12-6-7-14(10-13(12)2)8-9-17(5)11-16(3,4)15(18)19/h6-7,10H,8-9,11H2,1-5H3,(H,18,19)
InChIKeyQJEPUAREUWQEKM-UHFFFAOYSA-N
XLogP2.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoic acid
CID 115136684
1-[2-(3,4-dimethylphenyl)ethyl]-1-methylurea
CID 115168593
3-[2-(3,4-dimethylphenyl)ethyl-methylamino]butanoic acid
CID 117042251
2,2-dimethyl-3-[methyl-[(2,4,6-trimethylphenyl)methyl]amino]propanoic acid
CID 115136607
3,3-dimethyl-4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoic acid
CID 115220460
4-(dimethylamino)-4-(3,4-dimethylphenyl)-2,2-dimethylbutanoic acid
CID 116908309
4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid
CID 115218770
2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128143
N'-[2-(3,4-dimethylphenyl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115251716
2-[2-(2,5-dimethylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128131
3-[(3,4-dimethylphenyl)methyl-methylamino]-2,2-dimethylpropan-1-ol
CID 115135358
2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid
CID 62739730

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethylphenyl)ethyl-methylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-(3,4-dimethylphenyl)ethyl-methylamino]-2,2-dimethylpropanoic acid (CID 115136669) is 3-[2-(3,4-dimethylphenyl)ethyl-methylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-(3,4-dimethylphenyl)ethyl-methylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-(3,4-dimethylphenyl)ethyl-methylamino]-2,2-dimethylpropanoic acid is Cc1ccc(CCN(C)CC(C)(C)C(=O)O)cc1C.
What is the InChIKey of 3-[2-(3,4-dimethylphenyl)ethyl-methylamino]-2,2-dimethylpropanoic acid?
The InChIKey is QJEPUAREUWQEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12-6-7-14(10-13(12)2)8-9-17(5)11-16(3,4)15(18)19/h6-7,10H,8-9,11H2,1-5H3,(H,18,19).
What are the key properties of 3-[2-(3,4-dimethylphenyl)ethyl-methylamino]-2,2-dimethylpropanoic acid?
3-[2-(3,4-dimethylphenyl)ethyl-methylamino]-2,2-dimethylpropanoic acid has a molecular weight of 263.38 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethylphenyl)ethyl-methylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115136669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).