N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine

C13H19BrFNS — CID 115721526

IUPACN-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNC(C)c1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFNS/c1-10(16-7-3-4-8-17-2)12-9-11(14)5-6-13(12)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3
InChIKeyHTISEDBOYZSWMH-UHFFFAOYSA-N
MW320.27 g/mol
LogP4.38
Rot. Bonds7

About N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine

N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine (PubChem CID 115721526) has the molecular formula C13H19BrFNS and a molecular weight of 320.27 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
PubChem CID115721526
Molecular FormulaC13H19BrFNS
Molecular Weight320.27 g/mol
Exact Mass319.04
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNC(C)c1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFNS/c1-10(16-7-3-4-8-17-2)12-9-11(14)5-6-13(12)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3
InChIKeyHTISEDBOYZSWMH-UHFFFAOYSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine
CID 82962730
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721432
5-bromo-2-[1-(3-methylsulfanylpropylamino)ethyl]phenol
CID 104582561
3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile
CID 82963033
1-(2,5-difluorophenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 63983699
N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine
CID 104537272
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 81296835
1-(5-bromo-2-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]ethanamine
CID 82961644
N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]ethyl]methanesulfonamide
CID 81333212
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 82963868
1-[1-(5-bromo-2-fluorophenyl)ethylamino]propan-2-ol
CID 81307148
1-(5-bromo-2-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 82964766

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine (CID 115721526) is N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine is CSCCCCNC(C)c1cc(Br)ccc1F.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is HTISEDBOYZSWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNS/c1-10(16-7-3-4-8-17-2)12-9-11(14)5-6-13(12)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3.
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine?
N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 320.27 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115721526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).