4-amino-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoic acid

C13H20N2O3 — CID 79385876

IUPAC4-amino-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoic acid
SMILESCCN(CC(C)(C)O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H20N2O3/c1-4-15(8-13(2,3)18)11-7-9(14)5-6-10(11)12(16)17/h5-7,18H,4,8,14H2,1-3H3,(H,16,17)
InChIKeyBFQFEULUTPMJLZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.56
Rot. Bonds5

About 4-amino-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoic acid

4-amino-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoic acid (PubChem CID 79385876) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-amino-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoic acid
PubChem CID79385876
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-amino-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoic acid
SMILESCCN(CC(C)(C)O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H20N2O3/c1-4-15(8-13(2,3)18)11-7-9(14)5-6-10(11)12(16)17/h5-7,18H,4,8,14H2,1-3H3,(H,16,17)
InChIKeyBFQFEULUTPMJLZ-UHFFFAOYSA-N
XLogP1.56
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-amino-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]phenyl]ethanone
CID 104529004
5-amino-2-[ethyl(2-hydroxyethyl)amino]benzoic acid
CID 60989168
2-(diethylamino)-4-ethylbenzoic acid
CID 70604217
1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]phenyl]ethanone
CID 79387122
5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid
CID 79378217
4-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114904105
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 79380237
3-amino-N-ethyl-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzamide
CID 82999998
1-(2-amino-N-ethyl-4-methylsulfonylanilino)-2-methylpropan-2-ol
CID 79381958
5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzamide
CID 107196251
4-amino-2-(N-butylanilino)benzoic acid
CID 64584256
4-amino-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663498

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoic acid?
The IUPAC name of 4-amino-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoic acid (CID 79385876) is 4-amino-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoic acid.
What is the SMILES notation for 4-amino-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoic acid?
The canonical SMILES for 4-amino-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoic acid is CCN(CC(C)(C)O)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoic acid?
The InChIKey is BFQFEULUTPMJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-15(8-13(2,3)18)11-7-9(14)5-6-10(11)12(16)17/h5-7,18H,4,8,14H2,1-3H3,(H,16,17).
What are the key properties of 4-amino-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoic acid?
4-amino-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoic acid is sourced from PubChem (CID 79385876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).