2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid

C12H17FN2O3 — CID 83206917

IUPAC2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid
SMILESCOCCCN(C)c1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C12H17FN2O3/c1-15(6-3-7-18-2)9-5-4-8(13)11(14)10(9)12(16)17/h4-5H,3,6-7,14H2,1-2H3,(H,16,17)
InChIKeyMSNQJETVTDVHBR-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.58
Rot. Bonds6

About 2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid

2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid (PubChem CID 83206917) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid
PubChem CID83206917
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid
SMILESCOCCCN(C)c1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C12H17FN2O3/c1-15(6-3-7-18-2)9-5-4-8(13)11(14)10(9)12(16)17/h4-5H,3,6-7,14H2,1-2H3,(H,16,17)
InChIKeyMSNQJETVTDVHBR-UHFFFAOYSA-N
XLogP1.58
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
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-(2-hydroxyethoxy)ethyl-methylamino]benzoic acid
CID 114243151
2-amino-3-fluoro-6-[2-methoxyethyl(propan-2-yl)amino]benzoic acid
CID 83207318
2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid
CID 83206205
2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid
CID 103339090
2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid
CID 115545998
5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid
CID 63007718
2-amino-6-(diethylamino)-3-fluorobenzoic acid
CID 83215090
2-amino-6-[bis(2-hydroxyethyl)amino]-3-fluorobenzoic acid
CID 83215981
2-amino-3-fluoro-6-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
CID 106916094
1-N-(3-methoxypropyl)-1-N,2-dimethylbenzene-1,4-diamine
CID 62985550
2-(aminomethyl)-3-fluoro-N-(3-methoxypropyl)-N-methylaniline
CID 79517799
2-fluoro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid
CID 79511951

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid (CID 83206917) is 2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid is COCCCN(C)c1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid?
The InChIKey is MSNQJETVTDVHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-15(6-3-7-18-2)9-5-4-8(13)11(14)10(9)12(16)17/h4-5H,3,6-7,14H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid?
2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid has a molecular weight of 256.28 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid is sourced from PubChem (CID 83206917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).