N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]acetamide

C12H16BrFN2O — CID 75434779

IUPACN-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]acetamide
SMILESCC(=O)NCCCNCc1cc(F)ccc1Br
InChIInChI=1S/C12H16BrFN2O/c1-9(17)16-6-2-5-15-8-10-7-11(14)3-4-12(10)13/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyYGHXKWJNDRRXOC-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.20
Rot. Bonds6

About N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]acetamide

N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]acetamide (PubChem CID 75434779) has the molecular formula C12H16BrFN2O and a molecular weight of 303.18 g/mol. Its IUPAC name is N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]acetamide
PubChem CID75434779
Molecular FormulaC12H16BrFN2O
Molecular Weight303.18 g/mol
Exact Mass302.04
IUPAC NameN-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]acetamide
SMILESCC(=O)NCCCNCc1cc(F)ccc1Br
InChIInChI=1S/C12H16BrFN2O/c1-9(17)16-6-2-5-15-8-10-7-11(14)3-4-12(10)13/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyYGHXKWJNDRRXOC-UHFFFAOYSA-N
XLogP2.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]acetamide?
The IUPAC name of N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]acetamide (CID 75434779) is N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]acetamide.
What is the SMILES notation for N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]acetamide?
The canonical SMILES for N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]acetamide is CC(=O)NCCCNCc1cc(F)ccc1Br.
What is the InChIKey of N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]acetamide?
The InChIKey is YGHXKWJNDRRXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O/c1-9(17)16-6-2-5-15-8-10-7-11(14)3-4-12(10)13/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17).
What are the key properties of N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]acetamide?
N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]acetamide has a molecular weight of 303.18 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]acetamide is sourced from PubChem (CID 75434779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).