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

C13H19N3O3 — CID 104824356

IUPAC2-amino-6-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]benzoic acid
SMILESCCN(CC(=O)NC)Cc1cccc(N)c1C(=O)O
InChIInChI=1S/C13H19N3O3/c1-3-16(8-11(17)15-2)7-9-5-4-6-10(14)12(9)13(18)19/h4-6H,3,7-8,14H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyXJYLEIUIPGQCMM-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.53
Rot. Bonds6

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

2-amino-6-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]benzoic acid (PubChem CID 104824356) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-amino-6-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]benzoic acid
PubChem CID104824356
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-amino-6-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]benzoic acid
SMILESCCN(CC(=O)NC)Cc1cccc(N)c1C(=O)O
InChIInChI=1S/C13H19N3O3/c1-3-16(8-11(17)15-2)7-9-5-4-6-10(14)12(9)13(18)19/h4-6H,3,7-8,14H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyXJYLEIUIPGQCMM-UHFFFAOYSA-N
XLogP0.53
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 ≤ 50.53
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-6-[[butyl(ethyl)amino]methyl]benzoic acid
CID 104824272
2-amino-6-[[ethyl(2-ethylbutyl)amino]methyl]benzoic acid
CID 104824377
2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid
CID 104824645
2-[(2-aminophenyl)methyl-ethylamino]-N-phenylacetamide
CID 43459401
2-[(2-aminophenyl)methyl-ethylamino]-N-(2-methylpropyl)acetamide
CID 43459354
2-[(3-amino-4-bromophenyl)methyl-ethylamino]-N-methylacetamide
CID 113335069
2-[(2-aminophenyl)methyl-methylamino]-N-methylacetamide
CID 43374465
2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid
CID 104824358
2-(2-aminophenyl)-N-methylacetamide
CID 16772909
2-amino-6-[[cyclopentyl(methyl)amino]methyl]benzoic acid
CID 104824298
methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
CID 106914531
2-[(2-cyanophenyl)methyl-propylamino]-N-methylacetamide
CID 54978738

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]benzoic acid?
The IUPAC name of 2-amino-6-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]benzoic acid (CID 104824356) is 2-amino-6-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]benzoic acid is CCN(CC(=O)NC)Cc1cccc(N)c1C(=O)O.
What is the InChIKey of 2-amino-6-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]benzoic acid?
The InChIKey is XJYLEIUIPGQCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-16(8-11(17)15-2)7-9-5-4-6-10(14)12(9)13(18)19/h4-6H,3,7-8,14H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-amino-6-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]benzoic acid?
2-amino-6-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 104824356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).