3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid

C12H17N3O3 — CID 114167694

IUPAC3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
SMILESCC(C)(CNc1ccc(C(=O)O)cc1N)C(N)=O
InChIInChI=1S/C12H17N3O3/c1-12(2,11(14)18)6-15-9-4-3-7(10(16)17)5-8(9)13/h3-5,15H,6,13H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyOMZDPSMOSFZKOK-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.89
Rot. Bonds5

About 3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid

3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid (PubChem CID 114167694) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
PubChem CID114167694
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
SMILESCC(C)(CNc1ccc(C(=O)O)cc1N)C(N)=O
InChIInChI=1S/C12H17N3O3/c1-12(2,11(14)18)6-15-9-4-3-7(10(16)17)5-8(9)13/h3-5,15H,6,13H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyOMZDPSMOSFZKOK-UHFFFAOYSA-N
XLogP0.89
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(2,2-dimethylpropylamino)benzamide
CID 61166870
3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
CID 54888280
3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 60989275
4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
CID 106277914
methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate
CID 114167698
3-[2-amino-4-(dimethylsulfamoyl)anilino]-2,2-dimethylpropanamide
CID 106275246
4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
CID 114167709
3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylpropanamide
CID 106275255
3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304038
3-amino-4-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide
CID 114115599
3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid
CID 83115354
3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid
CID 55081894

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid (CID 114167694) is 3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid is CC(C)(CNc1ccc(C(=O)O)cc1N)C(N)=O.
What is the InChIKey of 3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid?
The InChIKey is OMZDPSMOSFZKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(2,11(14)18)6-15-9-4-3-7(10(16)17)5-8(9)13/h3-5,15H,6,13H2,1-2H3,(H2,14,18)(H,16,17).
What are the key properties of 3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid?
3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid is sourced from PubChem (CID 114167694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).