2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid

C15H21FN2O2 — CID 106003908

IUPAC2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid
SMILESNc1c(F)ccc(NCCCC2CCCC2)c1C(=O)O
InChIInChI=1S/C15H21FN2O2/c16-11-7-8-12(13(14(11)17)15(19)20)18-9-3-6-10-4-1-2-5-10/h7-8,10,18H,1-6,9,17H2,(H,19,20)
InChIKeyIVNILRKJEUFAPB-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.49
Rot. Bonds6

About 2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid

2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid (PubChem CID 106003908) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid
PubChem CID106003908
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid
SMILESNc1c(F)ccc(NCCCC2CCCC2)c1C(=O)O
InChIInChI=1S/C15H21FN2O2/c16-11-7-8-12(13(14(11)17)15(19)20)18-9-3-6-10-4-1-2-5-10/h7-8,10,18H,1-6,9,17H2,(H,19,20)
InChIKeyIVNILRKJEUFAPB-UHFFFAOYSA-N
XLogP3.49
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3-methylcyclohexyl)ethylamino]benzoic acid
CID 83205945
2-amino-3-fluoro-6-(hexylamino)benzoic acid
CID 83207621
2-amino-3-fluoro-6-(hex-5-ynylamino)benzoic acid
CID 106213796
2-(3-cyclopentylpropylamino)-5-fluorobenzoic acid
CID 114136458
2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid
CID 106019666
1-N-(3-cyclopentylpropyl)-3,5-difluorobenzene-1,2-diamine
CID 114136547
2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid
CID 83207309
2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid
CID 83215667
2-amino-3-fluoro-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid
CID 106148810
2-amino-3-fluoro-6-[[3-oxo-3-(propylamino)propyl]amino]benzoic acid
CID 83207393
2-amino-3-fluoro-6-(oxolan-3-ylamino)benzoic acid
CID 83205952
2-amino-6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-fluorobenzoic acid
CID 106257040

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid (CID 106003908) is 2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid is Nc1c(F)ccc(NCCCC2CCCC2)c1C(=O)O.
What is the InChIKey of 2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid?
The InChIKey is IVNILRKJEUFAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c16-11-7-8-12(13(14(11)17)15(19)20)18-9-3-6-10-4-1-2-5-10/h7-8,10,18H,1-6,9,17H2,(H,19,20).
What are the key properties of 2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid?
2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid has a molecular weight of 280.34 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid is sourced from PubChem (CID 106003908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).