2-[(2-bromo-5-fluorophenyl)methylamino]-N-(3-methoxypropyl)propanamide

C14H20BrFN2O2 — CID 61017027

IUPAC2-[(2-bromo-5-fluorophenyl)methylamino]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)C(C)NCc1cc(F)ccc1Br
InChIInChI=1S/C14H20BrFN2O2/c1-10(14(19)17-6-3-7-20-2)18-9-11-8-12(16)4-5-13(11)15/h4-5,8,10,18H,3,6-7,9H2,1-2H3,(H,17,19)
InChIKeyJETBCYXAJMVYNC-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.22
Rot. Bonds8

About 2-[(2-bromo-5-fluorophenyl)methylamino]-N-(3-methoxypropyl)propanamide

2-[(2-bromo-5-fluorophenyl)methylamino]-N-(3-methoxypropyl)propanamide (PubChem CID 61017027) has the molecular formula C14H20BrFN2O2 and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methylamino]-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methylamino]-N-(3-methoxypropyl)propanamide
PubChem CID61017027
Molecular FormulaC14H20BrFN2O2
Molecular Weight347.23 g/mol
Exact Mass346.07
IUPAC Name2-[(2-bromo-5-fluorophenyl)methylamino]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)C(C)NCc1cc(F)ccc1Br
InChIInChI=1S/C14H20BrFN2O2/c1-10(14(19)17-6-3-7-20-2)18-9-11-8-12(16)4-5-13(11)15/h4-5,8,10,18H,3,6-7,9H2,1-2H3,(H,17,19)
InChIKeyJETBCYXAJMVYNC-UHFFFAOYSA-N
XLogP2.22
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.22
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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Related Compounds

2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide
CID 54902468
2-(2-bromo-4-fluoroanilino)-N-(3-methoxypropyl)propanamide
CID 43119467
2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3-methoxypropanamide
CID 81089667
2-[(5-bromo-2-hydroxyphenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 107738006
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloropropanamide
CID 61017025
N-[(2-bromo-5-fluorophenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 55900087
2-bromo-5-fluoro-N-(2-methoxyethyl)benzamide
CID 24703783
2-[(3-bromo-4-methylphenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 105401683
2-(2,4-dibromoanilino)-N-(3-methoxypropyl)propanamide
CID 61473681
1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea
CID 99830556
(2R)-2-[(5-fluoro-2-methylphenyl)methylamino]-N-methylpropanamide
CID 103944137
2-bromo-N-(3-ethoxypropyl)-5-fluorobenzamide
CID 24703752

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methylamino]-N-(3-methoxypropyl)propanamide?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methylamino]-N-(3-methoxypropyl)propanamide (CID 61017027) is 2-[(2-bromo-5-fluorophenyl)methylamino]-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methylamino]-N-(3-methoxypropyl)propanamide?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methylamino]-N-(3-methoxypropyl)propanamide is COCCCNC(=O)C(C)NCc1cc(F)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methylamino]-N-(3-methoxypropyl)propanamide?
The InChIKey is JETBCYXAJMVYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2/c1-10(14(19)17-6-3-7-20-2)18-9-11-8-12(16)4-5-13(11)15/h4-5,8,10,18H,3,6-7,9H2,1-2H3,(H,17,19).
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methylamino]-N-(3-methoxypropyl)propanamide?
2-[(2-bromo-5-fluorophenyl)methylamino]-N-(3-methoxypropyl)propanamide has a molecular weight of 347.23 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methylamino]-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 61017027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).