2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid

C13H18FN3O2 — CID 106019666

IUPAC2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid
SMILESCN1CCCC1CNc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C13H18FN3O2/c1-17-6-2-3-8(17)7-16-10-5-4-9(14)12(15)11(10)13(18)19/h4-5,8,16H,2-3,6-7,15H2,1H3,(H,18,19)
InChIKeyVHUUOVSYPWGWOM-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.61
Rot. Bonds4

About 2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid

2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid (PubChem CID 106019666) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid
PubChem CID106019666
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid
SMILESCN1CCCC1CNc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C13H18FN3O2/c1-17-6-2-3-8(17)7-16-10-5-4-9(14)12(15)11(10)13(18)19/h4-5,8,16H,2-3,6-7,15H2,1H3,(H,18,19)
InChIKeyVHUUOVSYPWGWOM-UHFFFAOYSA-N
XLogP1.61
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83953736
4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62658635
2-amino-3-fluoro-6-[2-(3-methylcyclohexyl)ethylamino]benzoic acid
CID 83205945
2,5-difluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62654307
2,4-difluoro-5-[(1-methylpiperidin-2-yl)methylamino]benzamide
CID 62654717
3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 55181036
3-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carboxylic acid
CID 106022139
2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide
CID 106022809
[3-amino-4-[[(2R)-1-methylpiperidin-2-yl]methylamino]phenyl]-methylcarbamic acid
CID 69441538
2-amino-6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-fluorobenzoic acid
CID 106257040
5-amino-6-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carboxylic acid
CID 106028495
4-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-3-carboxylic acid
CID 106022164

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid (CID 106019666) is 2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid is CN1CCCC1CNc1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid?
The InChIKey is VHUUOVSYPWGWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-17-6-2-3-8(17)7-16-10-5-4-9(14)12(15)11(10)13(18)19/h4-5,8,16H,2-3,6-7,15H2,1H3,(H,18,19).
What are the key properties of 2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid?
2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid has a molecular weight of 267.30 g/mol, XLogP of 1.61, 4 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-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 106019666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).