2-[(N,2,3,5,6-pentamethylanilino)methyl]butanoic acid

C16H25NO2 — CID 115249810

IUPAC2-[(N,2,3,5,6-pentamethylanilino)methyl]butanoic acid
SMILESCCC(CN(C)c1c(C)c(C)cc(C)c1C)C(=O)O
InChIInChI=1S/C16H25NO2/c1-7-14(16(18)19)9-17(6)15-12(4)10(2)8-11(3)13(15)5/h8,14H,7,9H2,1-6H3,(H,18,19)
InChIKeyXNKKUVJBPUMXRU-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.47
Rot. Bonds5

About 2-[(N,2,3,5,6-pentamethylanilino)methyl]butanoic acid

2-[(N,2,3,5,6-pentamethylanilino)methyl]butanoic acid (PubChem CID 115249810) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[(N,2,3,5,6-pentamethylanilino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(N,2,3,5,6-pentamethylanilino)methyl]butanoic acid
PubChem CID115249810
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[(N,2,3,5,6-pentamethylanilino)methyl]butanoic acid
SMILESCCC(CN(C)c1c(C)c(C)cc(C)c1C)C(=O)O
InChIInChI=1S/C16H25NO2/c1-7-14(16(18)19)9-17(6)15-12(4)10(2)8-11(3)13(15)5/h8,14H,7,9H2,1-6H3,(H,18,19)
InChIKeyXNKKUVJBPUMXRU-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid
CID 115249788
2-[(2,3,5,6-tetramethylanilino)methyl]butanoic acid
CID 115249694
2-[(3-bromo-N-methylanilino)methyl]butanoic acid
CID 115249853
2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid
CID 115249832
2-[[(2-chloro-4-pyridinyl)-methylamino]methyl]butanoic acid
CID 177061326
2-[(2-methoxy-N,3,4,6-tetramethylanilino)methyl]butan-1-ol
CID 115250728
2-methyl-3-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]propanoic acid
CID 115219486
N-ethyl-N-(2,3,5,6-tetramethylphenyl)acetamide
CID 131859942
2-[(dimethylamino)methyl]butanoic acid;methanediimine;hydrochloride
CID 160536881
ethane;2-ethylbutanoic acid
CID 142229949
CID 123134376
CID 123134376
CID 87086045
CID 87086045

Frequently Asked Questions

What is the IUPAC name of 2-[(N,2,3,5,6-pentamethylanilino)methyl]butanoic acid?
The IUPAC name of 2-[(N,2,3,5,6-pentamethylanilino)methyl]butanoic acid (CID 115249810) is 2-[(N,2,3,5,6-pentamethylanilino)methyl]butanoic acid.
What is the SMILES notation for 2-[(N,2,3,5,6-pentamethylanilino)methyl]butanoic acid?
The canonical SMILES for 2-[(N,2,3,5,6-pentamethylanilino)methyl]butanoic acid is CCC(CN(C)c1c(C)c(C)cc(C)c1C)C(=O)O.
What is the InChIKey of 2-[(N,2,3,5,6-pentamethylanilino)methyl]butanoic acid?
The InChIKey is XNKKUVJBPUMXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-7-14(16(18)19)9-17(6)15-12(4)10(2)8-11(3)13(15)5/h8,14H,7,9H2,1-6H3,(H,18,19).
What are the key properties of 2-[(N,2,3,5,6-pentamethylanilino)methyl]butanoic acid?
2-[(N,2,3,5,6-pentamethylanilino)methyl]butanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N,2,3,5,6-pentamethylanilino)methyl]butanoic acid is sourced from PubChem (CID 115249810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).