2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid

C14H21FN2O3 — CID 83207505

IUPAC2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid
SMILESCC(C)CCOCCNc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C14H21FN2O3/c1-9(2)5-7-20-8-6-17-11-4-3-10(15)13(16)12(11)14(18)19/h3-4,9,17H,5-8,16H2,1-2H3,(H,18,19)
InChIKeyBENKCBCRXFPTGF-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.58
Rot. Bonds8

About 2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid

2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid (PubChem CID 83207505) has the molecular formula C14H21FN2O3 and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid
PubChem CID83207505
Molecular FormulaC14H21FN2O3
Molecular Weight284.33 g/mol
Exact Mass284.15
IUPAC Name2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid
SMILESCC(C)CCOCCNc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C14H21FN2O3/c1-9(2)5-7-20-8-6-17-11-4-3-10(15)13(16)12(11)14(18)19/h3-4,9,17H,5-8,16H2,1-2H3,(H,18,19)
InChIKeyBENKCBCRXFPTGF-UHFFFAOYSA-N
XLogP2.58
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid
CID 83215482
2-amino-3-fluoro-6-(hexylamino)benzoic acid
CID 83207621
3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 113325255
2-amino-3-fluoro-6-[[3-oxo-3-(propylamino)propyl]amino]benzoic acid
CID 83207393
3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 62649052
2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106105322
4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 113315721
2-amino-3-fluoro-6-(hex-5-ynylamino)benzoic acid
CID 106213796
2-amino-6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-fluorobenzoic acid
CID 106257040
3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 112578700
2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid
CID 106003908
3-amino-N-ethyl-4-[2-(3-methylbutoxy)ethylamino]benzamide
CID 82990131

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid (CID 83207505) is 2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid is CC(C)CCOCCNc1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid?
The InChIKey is BENKCBCRXFPTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3/c1-9(2)5-7-20-8-6-17-11-4-3-10(15)13(16)12(11)14(18)19/h3-4,9,17H,5-8,16H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid?
2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid has a molecular weight of 284.33 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid is sourced from PubChem (CID 83207505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).