2-amino-4-[[2-(methylamino)-2-oxoethyl]-propylamino]benzoic acid

C13H19N3O3 — CID 104500433

IUPAC2-amino-4-[[2-(methylamino)-2-oxoethyl]-propylamino]benzoic acid
SMILESCCCN(CC(=O)NC)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C13H19N3O3/c1-3-6-16(8-12(17)15-2)9-4-5-10(13(18)19)11(14)7-9/h4-5,7H,3,6,8,14H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyBPAMDEYUFHPQAL-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.93
Rot. Bonds6

About 2-amino-4-[[2-(methylamino)-2-oxoethyl]-propylamino]benzoic acid

2-amino-4-[[2-(methylamino)-2-oxoethyl]-propylamino]benzoic acid (PubChem CID 104500433) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-amino-4-[[2-(methylamino)-2-oxoethyl]-propylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[[2-(methylamino)-2-oxoethyl]-propylamino]benzoic acid
PubChem CID104500433
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-amino-4-[[2-(methylamino)-2-oxoethyl]-propylamino]benzoic acid
SMILESCCCN(CC(=O)NC)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C13H19N3O3/c1-3-6-16(8-12(17)15-2)9-4-5-10(13(18)19)11(14)7-9/h4-5,7H,3,6,8,14H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyBPAMDEYUFHPQAL-UHFFFAOYSA-N
XLogP0.93
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.93
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

2-amino-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid
CID 104500429
2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 104500358
2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid
CID 102995966
2-amino-4-[cyclopropyl(propyl)amino]benzoic acid
CID 104500233
2-(4-acetyl-3-amino-N-methylanilino)-N-methylacetamide
CID 104528378
N-methyl-2-[3-methyl-N-propyl-4-(propylaminomethyl)anilino]acetamide
CID 62128436
1-[2-amino-4-[2-(dimethylamino)ethyl-propylamino]phenyl]ethanone
CID 104528702
2-amino-4-(N-ethyl-4-fluoroanilino)benzoic acid
CID 104500531
2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid
CID 104500469
2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
CID 113419723
2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid
CID 113419827
2,4-diamino-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 61093678

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[2-(methylamino)-2-oxoethyl]-propylamino]benzoic acid?
The IUPAC name of 2-amino-4-[[2-(methylamino)-2-oxoethyl]-propylamino]benzoic acid (CID 104500433) is 2-amino-4-[[2-(methylamino)-2-oxoethyl]-propylamino]benzoic acid.
What is the SMILES notation for 2-amino-4-[[2-(methylamino)-2-oxoethyl]-propylamino]benzoic acid?
The canonical SMILES for 2-amino-4-[[2-(methylamino)-2-oxoethyl]-propylamino]benzoic acid is CCCN(CC(=O)NC)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-[[2-(methylamino)-2-oxoethyl]-propylamino]benzoic acid?
The InChIKey is BPAMDEYUFHPQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-6-16(8-12(17)15-2)9-4-5-10(13(18)19)11(14)7-9/h4-5,7H,3,6,8,14H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-amino-4-[[2-(methylamino)-2-oxoethyl]-propylamino]benzoic acid?
2-amino-4-[[2-(methylamino)-2-oxoethyl]-propylamino]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[2-(methylamino)-2-oxoethyl]-propylamino]benzoic acid is sourced from PubChem (CID 104500433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).