2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid

C14H21FN2O2 — CID 83207069

IUPAC2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid
SMILESCC(N(C)c1ccc(F)c(N)c1C(=O)O)C(C)(C)C
InChIInChI=1S/C14H21FN2O2/c1-8(14(2,3)4)17(5)10-7-6-9(15)12(16)11(10)13(18)19/h6-8H,16H2,1-5H3,(H,18,19)
InChIKeyAMLJVFBPJKSTIK-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.98
Rot. Bonds3

About 2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid

2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid (PubChem CID 83207069) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid
PubChem CID83207069
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid
SMILESCC(N(C)c1ccc(F)c(N)c1C(=O)O)C(C)(C)C
InChIInChI=1S/C14H21FN2O2/c1-8(14(2,3)4)17(5)10-7-6-9(15)12(16)11(10)13(18)19/h6-8H,16H2,1-5H3,(H,18,19)
InChIKeyAMLJVFBPJKSTIK-UHFFFAOYSA-N
XLogP2.98
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[butan-2-yl(ethyl)amino]-3-fluorobenzoic acid
CID 83215101
2-amino-6-(diethylamino)-3-fluorobenzoic acid
CID 83215090
2-amino-6-[ethyl(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 83215018
2-amino-3-fluoro-6-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
CID 106916094
2-amino-3-fluoro-6-[2-methoxyethyl(propan-2-yl)amino]benzoic acid
CID 83207318
2-amino-6-[cyclopropyl(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 83207501
2-amino-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzoic acid
CID 83207181
2-amino-6-[bis(2-hydroxyethyl)amino]-3-fluorobenzoic acid
CID 83215981
2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid
CID 107747280
4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid
CID 62120440
2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid
CID 83206205
2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid
CID 83206917

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid (CID 83207069) is 2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid is CC(N(C)c1ccc(F)c(N)c1C(=O)O)C(C)(C)C.
What is the InChIKey of 2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid?
The InChIKey is AMLJVFBPJKSTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-8(14(2,3)4)17(5)10-7-6-9(15)12(16)11(10)13(18)19/h6-8H,16H2,1-5H3,(H,18,19).
What are the key properties of 2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid?
2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid has a molecular weight of 268.33 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 83207069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).