2-amino-4-bromo-5-[(1-ethylcyclobutyl)amino]benzoic acid

C13H17BrN2O2 — CID 114278360

IUPAC2-amino-4-bromo-5-[(1-ethylcyclobutyl)amino]benzoic acid
SMILESCCC1(Nc2cc(C(=O)O)c(N)cc2Br)CCC1
InChIInChI=1S/C13H17BrN2O2/c1-2-13(4-3-5-13)16-11-6-8(12(17)18)10(15)7-9(11)14/h6-7,16H,2-5,15H2,1H3,(H,17,18)
InChIKeyVSYRNSPPAJIXEQ-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.47
Rot. Bonds4

About 2-amino-4-bromo-5-[(1-ethylcyclobutyl)amino]benzoic acid

2-amino-4-bromo-5-[(1-ethylcyclobutyl)amino]benzoic acid (PubChem CID 114278360) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-amino-4-bromo-5-[(1-ethylcyclobutyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-bromo-5-[(1-ethylcyclobutyl)amino]benzoic acid
PubChem CID114278360
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name2-amino-4-bromo-5-[(1-ethylcyclobutyl)amino]benzoic acid
SMILESCCC1(Nc2cc(C(=O)O)c(N)cc2Br)CCC1
InChIInChI=1S/C13H17BrN2O2/c1-2-13(4-3-5-13)16-11-6-8(12(17)18)10(15)7-9(11)14/h6-7,16H,2-5,15H2,1H3,(H,17,18)
InChIKeyVSYRNSPPAJIXEQ-UHFFFAOYSA-N
XLogP3.47
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-4-bromo-5-[(1-ethylcyclobutyl)amino]benzoic acid?
The IUPAC name of 2-amino-4-bromo-5-[(1-ethylcyclobutyl)amino]benzoic acid (CID 114278360) is 2-amino-4-bromo-5-[(1-ethylcyclobutyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-4-bromo-5-[(1-ethylcyclobutyl)amino]benzoic acid?
The canonical SMILES for 2-amino-4-bromo-5-[(1-ethylcyclobutyl)amino]benzoic acid is CCC1(Nc2cc(C(=O)O)c(N)cc2Br)CCC1.
What is the InChIKey of 2-amino-4-bromo-5-[(1-ethylcyclobutyl)amino]benzoic acid?
The InChIKey is VSYRNSPPAJIXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-2-13(4-3-5-13)16-11-6-8(12(17)18)10(15)7-9(11)14/h6-7,16H,2-5,15H2,1H3,(H,17,18).
What are the key properties of 2-amino-4-bromo-5-[(1-ethylcyclobutyl)amino]benzoic acid?
2-amino-4-bromo-5-[(1-ethylcyclobutyl)amino]benzoic acid has a molecular weight of 313.19 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-5-[(1-ethylcyclobutyl)amino]benzoic acid is sourced from PubChem (CID 114278360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).