2-amino-3-methyl-5-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid

C14H21N3O3 — CID 106914407

IUPAC2-amino-3-methyl-5-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
SMILESCNC(=O)C(C)CN(C)c1cc(C)c(N)c(C(=O)O)c1
InChIInChI=1S/C14H21N3O3/c1-8-5-10(6-11(12(8)15)14(19)20)17(4)7-9(2)13(18)16-3/h5-6,9H,7,15H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyBLAIDILYCFPVLN-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.09
Rot. Bonds5

About 2-amino-3-methyl-5-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid

2-amino-3-methyl-5-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid (PubChem CID 106914407) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-amino-3-methyl-5-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-methyl-5-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
PubChem CID106914407
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-amino-3-methyl-5-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
SMILESCNC(=O)C(C)CN(C)c1cc(C)c(N)c(C(=O)O)c1
InChIInChI=1S/C14H21N3O3/c1-8-5-10(6-11(12(8)15)14(19)20)17(4)7-9(2)13(18)16-3/h5-6,9H,7,15H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyBLAIDILYCFPVLN-UHFFFAOYSA-N
XLogP1.09
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-5-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid?
The IUPAC name of 2-amino-3-methyl-5-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid (CID 106914407) is 2-amino-3-methyl-5-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid.
What is the SMILES notation for 2-amino-3-methyl-5-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid?
The canonical SMILES for 2-amino-3-methyl-5-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid is CNC(=O)C(C)CN(C)c1cc(C)c(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-3-methyl-5-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid?
The InChIKey is BLAIDILYCFPVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-8-5-10(6-11(12(8)15)14(19)20)17(4)7-9(2)13(18)16-3/h5-6,9H,7,15H2,1-4H3,(H,16,18)(H,19,20).
What are the key properties of 2-amino-3-methyl-5-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid?
2-amino-3-methyl-5-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-5-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid is sourced from PubChem (CID 106914407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).