3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid

C15H23NO3 — CID 81413532

IUPAC3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid
SMILESCCC(CC)(CO)CNc1cccc(C(=O)O)c1C
InChIInChI=1S/C15H23NO3/c1-4-15(5-2,10-17)9-16-13-8-6-7-12(11(13)3)14(18)19/h6-8,16-17H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeySECVNJGRIXUIIK-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.90
Rot. Bonds7

About 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid

3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid (PubChem CID 81413532) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid
PubChem CID81413532
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid
SMILESCCC(CC)(CO)CNc1cccc(C(=O)O)c1C
InChIInChI=1S/C15H23NO3/c1-4-15(5-2,10-17)9-16-13-8-6-7-12(11(13)3)14(18)19/h6-8,16-17H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeySECVNJGRIXUIIK-UHFFFAOYSA-N
XLogP2.90
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]benzoate
CID 81412796
3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid
CID 62947405
2-methyl-3-(pentylamino)benzoic acid
CID 43737202
3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid
CID 55025823
2-methyl-3-(2-methylpentylamino)benzoic acid
CID 43737198
2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol
CID 106251375
3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid
CID 64578617
3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid
CID 66186486
2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid
CID 17058216
butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 159232448
3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid
CID 19624663
3-[(4-fluorophenyl)methylamino]-2-methylbenzoic acid
CID 17058960

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid (CID 81413532) is 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid is CCC(CC)(CO)CNc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid?
The InChIKey is SECVNJGRIXUIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-15(5-2,10-17)9-16-13-8-6-7-12(11(13)3)14(18)19/h6-8,16-17H,4-5,9-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid?
3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 81413532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).