2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid

C16H25NO2 — CID 113425742

IUPAC2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid
SMILESCC(C)CC(C)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C16H25NO2/c1-12(2)11-13(3)17(4)10-9-14-7-5-6-8-15(14)16(18)19/h5-8,12-13H,9-11H2,1-4H3,(H,18,19)
InChIKeyLLLPEWIDRUFLLW-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.29
Rot. Bonds7

About 2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid

2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid (PubChem CID 113425742) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid
PubChem CID113425742
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid
SMILESCC(C)CC(C)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C16H25NO2/c1-12(2)11-13(3)17(4)10-9-14-7-5-6-8-15(14)16(18)19/h5-8,12-13H,9-11H2,1-4H3,(H,18,19)
InChIKeyLLLPEWIDRUFLLW-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid
CID 104548719
2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid
CID 113425715
2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid
CID 104548746
2-[2-[1-(furan-2-yl)ethyl-methylamino]ethyl]benzoic acid
CID 104548988
2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid
CID 104548683
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid
CID 104548293
2-[2-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]ethyl]benzoic acid
CID 104548635
2-[2-[heptyl(methyl)amino]ethyl]benzoic acid
CID 104548671
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895
2-[2-[methyl-[2-(propan-2-ylamino)acetyl]amino]ethyl]benzoic acid
CID 104548309

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid (CID 113425742) is 2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid is CC(C)CC(C)N(C)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid?
The InChIKey is LLLPEWIDRUFLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(2)11-13(3)17(4)10-9-14-7-5-6-8-15(14)16(18)19/h5-8,12-13H,9-11H2,1-4H3,(H,18,19).
What are the key properties of 2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid?
2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid is sourced from PubChem (CID 113425742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).