4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylbenzoic acid

C15H23NO3 — CID 81412383

IUPAC4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylbenzoic acid
SMILESCCC(CC)(CO)CNc1ccc(C(=O)O)cc1C
InChIInChI=1S/C15H23NO3/c1-4-15(5-2,10-17)9-16-13-7-6-12(14(18)19)8-11(13)3/h6-8,16-17H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyGRXVULLUYAOPPI-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.90
Rot. Bonds7

About 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylbenzoic acid

4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylbenzoic acid (PubChem CID 81412383) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylbenzoic acid
PubChem CID81412383
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylbenzoic acid
SMILESCCC(CC)(CO)CNc1ccc(C(=O)O)cc1C
InChIInChI=1S/C15H23NO3/c1-4-15(5-2,10-17)9-16-13-7-6-12(14(18)19)8-11(13)3/h6-8,16-17H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyGRXVULLUYAOPPI-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

4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
CID 103462028
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid
CID 106148767
2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol
CID 81412445
3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid
CID 81413532
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-(6-hydroxyhexylamino)-3-methylbenzoic acid
CID 114009295
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 64578614
methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate
CID 81410818
4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid
CID 79810418
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444
2-amino-6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-fluorobenzoic acid
CID 106257040
4-(2,2-dimethylpropylamino)-3-methylbenzamide
CID 61324735

Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylbenzoic acid?
The IUPAC name of 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylbenzoic acid (CID 81412383) is 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylbenzoic acid is CCC(CC)(CO)CNc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylbenzoic acid?
The InChIKey is GRXVULLUYAOPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-15(5-2,10-17)9-16-13-7-6-12(14(18)19)8-11(13)3/h6-8,16-17H,4-5,9-10H2,1-3H3,(H,18,19).
What are the key properties of 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylbenzoic acid?
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-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 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 81412383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).