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

C16H25NO2 — CID 115221163

IUPAC4-[(2,4-dimethylphenyl)methyl-methylamino]-2,2-dimethylbutanoic acid
SMILESCc1ccc(CN(C)CCC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C16H25NO2/c1-12-6-7-14(13(2)10-12)11-17(5)9-8-16(3,4)15(18)19/h6-7,10H,8-9,11H2,1-5H3,(H,18,19)
InChIKeyDMKZXTKTFNYKPG-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.24
Rot. Bonds6

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

4-[(2,4-dimethylphenyl)methyl-methylamino]-2,2-dimethylbutanoic acid (PubChem CID 115221163) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-[(2,4-dimethylphenyl)methyl-methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(2,4-dimethylphenyl)methyl-methylamino]-2,2-dimethylbutanoic acid
PubChem CID115221163
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-[(2,4-dimethylphenyl)methyl-methylamino]-2,2-dimethylbutanoic acid
SMILESCc1ccc(CN(C)CCC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C16H25NO2/c1-12-6-7-14(13(2)10-12)11-17(5)9-8-16(3,4)15(18)19/h6-7,10H,8-9,11H2,1-5H3,(H,18,19)
InChIKeyDMKZXTKTFNYKPG-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid
CID 115219079
2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250371
(E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid
CID 115237184
ethyl 2-[(2,4-dimethylphenyl)methyl-methylamino]acetate
CID 115257415
amino-[(2,4-dimethylphenyl)methyl]carbamic acid
CID 149436785
2-(2,4-dimethylphenyl)ethyl-methylcarbamic acid
CID 115171227
N-[(2,4-dimethylphenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139140
3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 114485374
2-[2-(dimethylamino)ethyl-[(2,4-dimethylphenyl)methyl]amino]acetic acid
CID 107426131
3-amino-N-[(2,4-dimethylphenyl)methyl]-N,3-dimethylbutanamide
CID 64685871
4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038452
2-[(2,4-dimethylphenyl)methyl-methylamino]-N-(4-methylphenyl)acetamide
CID 9045250

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylphenyl)methyl-methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(2,4-dimethylphenyl)methyl-methylamino]-2,2-dimethylbutanoic acid (CID 115221163) is 4-[(2,4-dimethylphenyl)methyl-methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(2,4-dimethylphenyl)methyl-methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(2,4-dimethylphenyl)methyl-methylamino]-2,2-dimethylbutanoic acid is Cc1ccc(CN(C)CCC(C)(C)C(=O)O)c(C)c1.
What is the InChIKey of 4-[(2,4-dimethylphenyl)methyl-methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is DMKZXTKTFNYKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12-6-7-14(13(2)10-12)11-17(5)9-8-16(3,4)15(18)19/h6-7,10H,8-9,11H2,1-5H3,(H,18,19).
What are the key properties of 4-[(2,4-dimethylphenyl)methyl-methylamino]-2,2-dimethylbutanoic acid?
4-[(2,4-dimethylphenyl)methyl-methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylphenyl)methyl-methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 115221163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).