2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-5-methoxypentanamide

C13H18BrFN2O2 — CID 81088059

IUPAC2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-5-methoxypentanamide
SMILESCOCCCC(N)C(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C13H18BrFN2O2/c1-19-6-2-3-12(16)13(18)17-8-9-7-10(15)4-5-11(9)14/h4-5,7,12H,2-3,6,8,16H2,1H3,(H,17,18)
InChIKeyKZOKQGYRAHNYEM-UHFFFAOYSA-N
MW333.20 g/mol
LogP1.96
Rot. Bonds7

About 2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-5-methoxypentanamide

2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-5-methoxypentanamide (PubChem CID 81088059) has the molecular formula C13H18BrFN2O2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-5-methoxypentanamide.

Molecular Properties

Compound Name2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-5-methoxypentanamide
PubChem CID81088059
Molecular FormulaC13H18BrFN2O2
Molecular Weight333.20 g/mol
Exact Mass332.05
IUPAC Name2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-5-methoxypentanamide
SMILESCOCCCC(N)C(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C13H18BrFN2O2/c1-19-6-2-3-12(16)13(18)17-8-9-7-10(15)4-5-11(9)14/h4-5,7,12H,2-3,6,8,16H2,1H3,(H,17,18)
InChIKeyKZOKQGYRAHNYEM-UHFFFAOYSA-N
XLogP1.96
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-5-methoxypentanamide?
The IUPAC name of 2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-5-methoxypentanamide (CID 81088059) is 2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-5-methoxypentanamide.
What is the SMILES notation for 2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-5-methoxypentanamide?
The canonical SMILES for 2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-5-methoxypentanamide is COCCCC(N)C(=O)NCc1cc(F)ccc1Br.
What is the InChIKey of 2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-5-methoxypentanamide?
The InChIKey is KZOKQGYRAHNYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2/c1-19-6-2-3-12(16)13(18)17-8-9-7-10(15)4-5-11(9)14/h4-5,7,12H,2-3,6,8,16H2,1H3,(H,17,18).
What are the key properties of 2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-5-methoxypentanamide?
2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-5-methoxypentanamide has a molecular weight of 333.20 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-5-methoxypentanamide is sourced from PubChem (CID 81088059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).