N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine

C12H17BrFN — CID 28569077

IUPACN-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine
SMILESCCCCCNCc1ccc(F)cc1Br
InChIInChI=1S/C12H17BrFN/c1-2-3-4-7-15-9-10-5-6-11(14)8-12(10)13/h5-6,8,15H,2-4,7,9H2,1H3
InChIKeyKURNKYYJVZVUKP-UHFFFAOYSA-N
MW274.18 g/mol
LogP3.87
Rot. Bonds6

About N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine

N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine (PubChem CID 28569077) has the molecular formula C12H17BrFN and a molecular weight of 274.18 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine
PubChem CID28569077
Molecular FormulaC12H17BrFN
Molecular Weight274.18 g/mol
Exact Mass273.05
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine
SMILESCCCCCNCc1ccc(F)cc1Br
InChIInChI=1S/C12H17BrFN/c1-2-3-4-7-15-9-10-5-6-11(14)8-12(10)13/h5-6,8,15H,2-4,7,9H2,1H3
InChIKeyKURNKYYJVZVUKP-UHFFFAOYSA-N
XLogP3.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine
CID 55191408
N-[(2-bromo-4-fluorophenyl)methyl]-5-iodopentan-1-amine
CID 107320035
6-[(2-bromo-4-fluorophenyl)methylamino]hexan-1-ol
CID 103924150
2-[(2-bromo-4-fluorophenyl)methylamino]ethanol
CID 43416404
N-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine
CID 115732418
2-[3-[(2-bromo-4-fluorophenyl)methylamino]propoxy]ethanol
CID 103992524
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534876
3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43466684
4-fluoro-2-[(octylamino)methyl]benzonitrile
CID 107904656
2-[(decylamino)methyl]-4-fluorobenzonitrile
CID 107904517
N-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine
CID 106023088
N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 103608711

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine (CID 28569077) is N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine is CCCCCNCc1ccc(F)cc1Br.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine?
The InChIKey is KURNKYYJVZVUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN/c1-2-3-4-7-15-9-10-5-6-11(14)8-12(10)13/h5-6,8,15H,2-4,7,9H2,1H3.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine?
N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine has a molecular weight of 274.18 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine is sourced from PubChem (CID 28569077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).