2,3-diamino-4-[3-(propylamino)butyl]benzoic acid

C14H23N3O2 — CID 70385919

IUPAC2,3-diamino-4-[3-(propylamino)butyl]benzoic acid
SMILESCCCNC(C)CCc1ccc(C(=O)O)c(N)c1N
InChIInChI=1S/C14H23N3O2/c1-3-8-17-9(2)4-5-10-6-7-11(14(18)19)13(16)12(10)15/h6-7,9,17H,3-5,8,15-16H2,1-2H3,(H,18,19)
InChIKeyNYOUQTIBNAHQAA-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.87
Rot. Bonds7

About 2,3-diamino-4-[3-(propylamino)butyl]benzoic acid

2,3-diamino-4-[3-(propylamino)butyl]benzoic acid (PubChem CID 70385919) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2,3-diamino-4-[3-(propylamino)butyl]benzoic acid.

Molecular Properties

Compound Name2,3-diamino-4-[3-(propylamino)butyl]benzoic acid
PubChem CID70385919
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name2,3-diamino-4-[3-(propylamino)butyl]benzoic acid
SMILESCCCNC(C)CCc1ccc(C(=O)O)c(N)c1N
InChIInChI=1S/C14H23N3O2/c1-3-8-17-9(2)4-5-10-6-7-11(14(18)19)13(16)12(10)15/h6-7,9,17H,3-5,8,15-16H2,1-2H3,(H,18,19)
InChIKeyNYOUQTIBNAHQAA-UHFFFAOYSA-N
XLogP1.87
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.87
H-Bond Donors ≤ 54
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 2,3-diamino-4-[3-(propylamino)butyl]benzoic acid?
The IUPAC name of 2,3-diamino-4-[3-(propylamino)butyl]benzoic acid (CID 70385919) is 2,3-diamino-4-[3-(propylamino)butyl]benzoic acid.
What is the SMILES notation for 2,3-diamino-4-[3-(propylamino)butyl]benzoic acid?
The canonical SMILES for 2,3-diamino-4-[3-(propylamino)butyl]benzoic acid is CCCNC(C)CCc1ccc(C(=O)O)c(N)c1N.
What is the InChIKey of 2,3-diamino-4-[3-(propylamino)butyl]benzoic acid?
The InChIKey is NYOUQTIBNAHQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-3-8-17-9(2)4-5-10-6-7-11(14(18)19)13(16)12(10)15/h6-7,9,17H,3-5,8,15-16H2,1-2H3,(H,18,19).
What are the key properties of 2,3-diamino-4-[3-(propylamino)butyl]benzoic acid?
2,3-diamino-4-[3-(propylamino)butyl]benzoic acid has a molecular weight of 265.36 g/mol, XLogP of 1.87, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-4-[3-(propylamino)butyl]benzoic acid is sourced from PubChem (CID 70385919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).