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

C15H25N3O2 — CID 70385709

IUPAC2,3-diamino-4-[2-(2-methylpropylamino)butyl]benzoic acid
SMILESCCC(Cc1ccc(C(=O)O)c(N)c1N)NCC(C)C
InChIInChI=1S/C15H25N3O2/c1-4-11(18-8-9(2)3)7-10-5-6-12(15(19)20)14(17)13(10)16/h5-6,9,11,18H,4,7-8,16-17H2,1-3H3,(H,19,20)
InChIKeyXRIYUEMGLZSHEG-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.12
Rot. Bonds7

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

2,3-diamino-4-[2-(2-methylpropylamino)butyl]benzoic acid (PubChem CID 70385709) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2,3-diamino-4-[2-(2-methylpropylamino)butyl]benzoic acid.

Molecular Properties

Compound Name2,3-diamino-4-[2-(2-methylpropylamino)butyl]benzoic acid
PubChem CID70385709
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name2,3-diamino-4-[2-(2-methylpropylamino)butyl]benzoic acid
SMILESCCC(Cc1ccc(C(=O)O)c(N)c1N)NCC(C)C
InChIInChI=1S/C15H25N3O2/c1-4-11(18-8-9(2)3)7-10-5-6-12(15(19)20)14(17)13(10)16/h5-6,9,11,18H,4,7-8,16-17H2,1-3H3,(H,19,20)
InChIKeyXRIYUEMGLZSHEG-UHFFFAOYSA-N
XLogP2.12
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.12
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-[2-(2-methylpropylamino)butyl]benzoic acid?
The IUPAC name of 2,3-diamino-4-[2-(2-methylpropylamino)butyl]benzoic acid (CID 70385709) is 2,3-diamino-4-[2-(2-methylpropylamino)butyl]benzoic acid.
What is the SMILES notation for 2,3-diamino-4-[2-(2-methylpropylamino)butyl]benzoic acid?
The canonical SMILES for 2,3-diamino-4-[2-(2-methylpropylamino)butyl]benzoic acid is CCC(Cc1ccc(C(=O)O)c(N)c1N)NCC(C)C.
What is the InChIKey of 2,3-diamino-4-[2-(2-methylpropylamino)butyl]benzoic acid?
The InChIKey is XRIYUEMGLZSHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-4-11(18-8-9(2)3)7-10-5-6-12(15(19)20)14(17)13(10)16/h5-6,9,11,18H,4,7-8,16-17H2,1-3H3,(H,19,20).
What are the key properties of 2,3-diamino-4-[2-(2-methylpropylamino)butyl]benzoic acid?
2,3-diamino-4-[2-(2-methylpropylamino)butyl]benzoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.12, 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-[2-(2-methylpropylamino)butyl]benzoic acid is sourced from PubChem (CID 70385709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).