2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid

C12H16N4O4 — CID 104824645

IUPAC2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid
SMILESNC(=O)CN(CC(N)=O)Cc1cccc(N)c1C(=O)O
InChIInChI=1S/C12H16N4O4/c13-8-3-1-2-7(11(8)12(19)20)4-16(5-9(14)17)6-10(15)18/h1-3H,4-6,13H2,(H2,14,17)(H2,15,18)(H,19,20)
InChIKeyRPWAXMOOIXMBFE-UHFFFAOYSA-N
MW280.28 g/mol
LogP-1.26
Rot. Bonds7

About 2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid

2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid (PubChem CID 104824645) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid
PubChem CID104824645
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid
SMILESNC(=O)CN(CC(N)=O)Cc1cccc(N)c1C(=O)O
InChIInChI=1S/C12H16N4O4/c13-8-3-1-2-7(11(8)12(19)20)4-16(5-9(14)17)6-10(15)18/h1-3H,4-6,13H2,(H2,14,17)(H2,15,18)(H,19,20)
InChIKeyRPWAXMOOIXMBFE-UHFFFAOYSA-N
XLogP-1.26
TPSA152.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-6-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 104824356
2-amino-6-[[butyl(ethyl)amino]methyl]benzoic acid
CID 104824272
2-amino-6-[[ethyl(2-ethylbutyl)amino]methyl]benzoic acid
CID 104824377
2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid
CID 104824358
2-[(2-aminophenyl)methyl-[(2-fluorophenyl)methyl]amino]acetamide
CID 43461380
2-amino-6-[[cyclopentyl(methyl)amino]methyl]benzoic acid
CID 104824298
2-[(2-aminophenyl)methyl-(2,2-difluoroethyl)amino]acetamide
CID 54939184
2-[[3-(aminomethyl)-2-fluorophenyl]methyl-(2-amino-2-oxoethyl)amino]acetamide
CID 107113368
2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid
CID 104824428
2-[(2-aminophenyl)methyl-(pyrimidin-2-ylmethyl)amino]acetamide
CID 62700876
2-[(2-aminophenyl)methyl-[(3-chlorophenyl)methyl]amino]acetamide
CID 43461381
2-amino-6-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 104824329

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid (CID 104824645) is 2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid is NC(=O)CN(CC(N)=O)Cc1cccc(N)c1C(=O)O.
What is the InChIKey of 2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid?
The InChIKey is RPWAXMOOIXMBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c13-8-3-1-2-7(11(8)12(19)20)4-16(5-9(14)17)6-10(15)18/h1-3H,4-6,13H2,(H2,14,17)(H2,15,18)(H,19,20).
What are the key properties of 2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid?
2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid has a molecular weight of 280.28 g/mol, XLogP of -1.26, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 104824645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).