2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide

C14H20BrFN2O — CID 54902468

IUPAC2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)NCc1cc(F)ccc1Br
InChIInChI=1S/C14H20BrFN2O/c1-3-4-7-17-14(19)10(2)18-9-11-8-12(16)5-6-13(11)15/h5-6,8,10,18H,3-4,7,9H2,1-2H3,(H,17,19)
InChIKeyCDGQIDZUUMFOSU-UHFFFAOYSA-N
MW331.23 g/mol
LogP2.98
Rot. Bonds7

About 2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide

2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide (PubChem CID 54902468) has the molecular formula C14H20BrFN2O and a molecular weight of 331.23 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide
PubChem CID54902468
Molecular FormulaC14H20BrFN2O
Molecular Weight331.23 g/mol
Exact Mass330.07
IUPAC Name2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)NCc1cc(F)ccc1Br
InChIInChI=1S/C14H20BrFN2O/c1-3-4-7-17-14(19)10(2)18-9-11-8-12(16)5-6-13(11)15/h5-6,8,10,18H,3-4,7,9H2,1-2H3,(H,17,19)
InChIKeyCDGQIDZUUMFOSU-UHFFFAOYSA-N
XLogP2.98
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-methoxypropyl)propanamide
CID 61017027
(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]hexanamide
CID 93445031
2-[(2-cyano-5-fluorophenyl)methylamino]-N-propylpropanamide
CID 107904074
2-[(3-fluorophenyl)methylamino]-N-pentylpropanamide
CID 43123289
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloropropanamide
CID 61017025
N-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine
CID 63452545
N-[(2-bromo-5-fluorophenyl)methyl]butanamide
CID 61062956
2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid
CID 64667971
(2R)-2-[(5-fluoro-2-methylphenyl)methylamino]-N-methylpropanamide
CID 103944137
2-(2-bromo-5-fluorophenoxy)-N-pentylpropanamide
CID 81495069
N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine
CID 55191408
2-[(3-bromo-4-fluorophenyl)methylamino]-N-propylpropanamide
CID 43221804

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide (CID 54902468) is 2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide is CCCCNC(=O)C(C)NCc1cc(F)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide?
The InChIKey is CDGQIDZUUMFOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O/c1-3-4-7-17-14(19)10(2)18-9-11-8-12(16)5-6-13(11)15/h5-6,8,10,18H,3-4,7,9H2,1-2H3,(H,17,19).
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide?
2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide has a molecular weight of 331.23 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide is sourced from PubChem (CID 54902468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).