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

C12H16N2O3 — CID 106277914

IUPAC4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
SMILESCC(C)(CNc1ccc(C(=O)O)cc1)C(N)=O
InChIInChI=1S/C12H16N2O3/c1-12(2,11(13)17)7-14-9-5-3-8(4-6-9)10(15)16/h3-6,14H,7H2,1-2H3,(H2,13,17)(H,15,16)
InChIKeyCYUREMRXIDIIID-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.31
Rot. Bonds5

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

4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid (PubChem CID 106277914) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
PubChem CID106277914
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
SMILESCC(C)(CNc1ccc(C(=O)O)cc1)C(N)=O
InChIInChI=1S/C12H16N2O3/c1-12(2,11(13)17)7-14-9-5-3-8(4-6-9)10(15)16/h3-6,14H,7H2,1-2H3,(H2,13,17)(H,15,16)
InChIKeyCYUREMRXIDIIID-UHFFFAOYSA-N
XLogP1.31
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
CID 114167694
sodium 4-(hydroxymethylamino)benzoic acid
CID 54612470
N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydrazinylbenzamide
CID 106280256
4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid
CID 106277999
3-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide
CID 106275070
4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid
CID 106177462
3-anilino-2,2-dimethylpropanoic acid
CID 13028386
4-(methylsulfonylmethylamino)benzoic acid
CID 22346223
4-[(2-methoxy-2-oxoethyl)amino]benzoic acid
CID 898305
bis(4-(ethylamino)benzoic acid);propane-1,3-diol
CID 175444404
3-(4-acetamidoanilino)-2,2-dimethylpropanoic acid
CID 79629806
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid?
The IUPAC name of 4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid (CID 106277914) is 4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid.
What is the SMILES notation for 4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid?
The canonical SMILES for 4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid is CC(C)(CNc1ccc(C(=O)O)cc1)C(N)=O.
What is the InChIKey of 4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid?
The InChIKey is CYUREMRXIDIIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2,11(13)17)7-14-9-5-3-8(4-6-9)10(15)16/h3-6,14H,7H2,1-2H3,(H2,13,17)(H,15,16).
What are the key properties of 4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid?
4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid is sourced from PubChem (CID 106277914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).