2-amino-4-fluoro-5-(2-pyrrolidin-1-ylethylamino)benzamide

C13H19FN4O — CID 62640366

IUPAC2-amino-4-fluoro-5-(2-pyrrolidin-1-ylethylamino)benzamide
SMILESNC(=O)c1cc(NCCN2CCCC2)c(F)cc1N
InChIInChI=1S/C13H19FN4O/c14-10-8-11(15)9(13(16)19)7-12(10)17-3-6-18-4-1-2-5-18/h7-8,17H,1-6,15H2,(H2,16,19)
InChIKeyCOAROZNJAPEVKB-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.01
Rot. Bonds5

About 2-amino-4-fluoro-5-(2-pyrrolidin-1-ylethylamino)benzamide

2-amino-4-fluoro-5-(2-pyrrolidin-1-ylethylamino)benzamide (PubChem CID 62640366) has the molecular formula C13H19FN4O and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-(2-pyrrolidin-1-ylethylamino)benzamide.

Molecular Properties

Compound Name2-amino-4-fluoro-5-(2-pyrrolidin-1-ylethylamino)benzamide
PubChem CID62640366
Molecular FormulaC13H19FN4O
Molecular Weight266.32 g/mol
Exact Mass266.15
IUPAC Name2-amino-4-fluoro-5-(2-pyrrolidin-1-ylethylamino)benzamide
SMILESNC(=O)c1cc(NCCN2CCCC2)c(F)cc1N
InChIInChI=1S/C13H19FN4O/c14-10-8-11(15)9(13(16)19)7-12(10)17-3-6-18-4-1-2-5-18/h7-8,17H,1-6,15H2,(H2,16,19)
InChIKeyCOAROZNJAPEVKB-UHFFFAOYSA-N
XLogP1.01
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-(2-pyrrolidin-1-ylethylamino)benzamide?
The IUPAC name of 2-amino-4-fluoro-5-(2-pyrrolidin-1-ylethylamino)benzamide (CID 62640366) is 2-amino-4-fluoro-5-(2-pyrrolidin-1-ylethylamino)benzamide.
What is the SMILES notation for 2-amino-4-fluoro-5-(2-pyrrolidin-1-ylethylamino)benzamide?
The canonical SMILES for 2-amino-4-fluoro-5-(2-pyrrolidin-1-ylethylamino)benzamide is NC(=O)c1cc(NCCN2CCCC2)c(F)cc1N.
What is the InChIKey of 2-amino-4-fluoro-5-(2-pyrrolidin-1-ylethylamino)benzamide?
The InChIKey is COAROZNJAPEVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O/c14-10-8-11(15)9(13(16)19)7-12(10)17-3-6-18-4-1-2-5-18/h7-8,17H,1-6,15H2,(H2,16,19).
What are the key properties of 2-amino-4-fluoro-5-(2-pyrrolidin-1-ylethylamino)benzamide?
2-amino-4-fluoro-5-(2-pyrrolidin-1-ylethylamino)benzamide has a molecular weight of 266.32 g/mol, XLogP of 1.01, 5 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-(2-pyrrolidin-1-ylethylamino)benzamide is sourced from PubChem (CID 62640366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).