2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid

C14H21FN2O3 — CID 106014240

IUPAC2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid
SMILESCC(C)OCCCCNc1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C14H21FN2O3/c1-9(2)20-6-4-3-5-17-13-7-10(14(18)19)12(16)8-11(13)15/h7-9,17H,3-6,16H2,1-2H3,(H,18,19)
InChIKeyBEQIPACDMNZYRK-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.72
Rot. Bonds8

About 2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid

2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid (PubChem CID 106014240) has the molecular formula C14H21FN2O3 and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid
PubChem CID106014240
Molecular FormulaC14H21FN2O3
Molecular Weight284.33 g/mol
Exact Mass284.15
IUPAC Name2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid
SMILESCC(C)OCCCCNc1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C14H21FN2O3/c1-9(2)20-6-4-3-5-17-13-7-10(14(18)19)12(16)8-11(13)15/h7-9,17H,3-6,16H2,1-2H3,(H,18,19)
InChIKeyBEQIPACDMNZYRK-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
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

4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106006982
5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 114136442
2-amino-4-fluoro-5-(7-methyloctylamino)benzamide
CID 107817780
5-fluoro-2-(4-propan-2-yloxybutylamino)pyridine-3-carboxylic acid
CID 106003891
3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid
CID 114136276
5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 106003878
5-fluoro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104765923
4-amino-N-methyl-2-(4-propan-2-yloxybutylamino)benzamide
CID 106006969
2-amino-3-(4-propan-2-yloxybutylamino)benzamide
CID 114137384
4-methyl-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 114136517
2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid
CID 62978741
4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106006879

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid?
The IUPAC name of 2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid (CID 106014240) is 2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid.
What is the SMILES notation for 2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid?
The canonical SMILES for 2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid is CC(C)OCCCCNc1cc(C(=O)O)c(N)cc1F.
What is the InChIKey of 2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid?
The InChIKey is BEQIPACDMNZYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3/c1-9(2)20-6-4-3-5-17-13-7-10(14(18)19)12(16)8-11(13)15/h7-9,17H,3-6,16H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid?
2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid has a molecular weight of 284.33 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid is sourced from PubChem (CID 106014240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).