2-[(3,5-dimethylphenyl)methylamino]-2-ethylbutanoic acid

C15H23NO2 — CID 79804678

IUPAC2-[(3,5-dimethylphenyl)methylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NCc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C15H23NO2/c1-5-15(6-2,14(17)18)16-10-13-8-11(3)7-12(4)9-13/h7-9,16H,5-6,10H2,1-4H3,(H,17,18)
InChIKeySLDVYPVXWKTLRW-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.04
Rot. Bonds6

About 2-[(3,5-dimethylphenyl)methylamino]-2-ethylbutanoic acid

2-[(3,5-dimethylphenyl)methylamino]-2-ethylbutanoic acid (PubChem CID 79804678) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methylamino]-2-ethylbutanoic acid
PubChem CID79804678
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-[(3,5-dimethylphenyl)methylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NCc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C15H23NO2/c1-5-15(6-2,14(17)18)16-10-13-8-11(3)7-12(4)9-13/h7-9,16H,5-6,10H2,1-4H3,(H,17,18)
InChIKeySLDVYPVXWKTLRW-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-ethylbutanoic acid
CID 79809719
2-ethyl-2-[(1-ethylpyrazol-4-yl)methylamino]butanoic acid
CID 79804266
2-ethyl-2-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoic acid
CID 79812535
2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid
CID 78969372
2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid
CID 78950760
2-ethyl-2-[2-(3-methylphenyl)ethylcarbamoylamino]butanoic acid
CID 79815199
2-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid
CID 79809805
2-ethyl-2-[(1-methyltriazol-4-yl)methylamino]butanoic acid
CID 107045011
2-[(4,6-dimethylpyridine-2-carbonyl)amino]-2-ethylbutanoic acid
CID 114269512
2-(2,2-dimethylpropylamino)-2-ethylbutanoic acid
CID 114987750
2-(3,5-dimethylanilino)-2-methylbutanoic acid
CID 71564852
1-chloro-N-[(3,5-dimethylphenyl)methyl]-2-methylpropan-2-amine
CID 65026563

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(3,5-dimethylphenyl)methylamino]-2-ethylbutanoic acid (CID 79804678) is 2-[(3,5-dimethylphenyl)methylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methylamino]-2-ethylbutanoic acid is CCC(CC)(NCc1cc(C)cc(C)c1)C(=O)O.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methylamino]-2-ethylbutanoic acid?
The InChIKey is SLDVYPVXWKTLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-15(6-2,14(17)18)16-10-13-8-11(3)7-12(4)9-13/h7-9,16H,5-6,10H2,1-4H3,(H,17,18).
What are the key properties of 2-[(3,5-dimethylphenyl)methylamino]-2-ethylbutanoic acid?
2-[(3,5-dimethylphenyl)methylamino]-2-ethylbutanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 79804678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).