N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine

C13H19BrFNS — CID 113261530

IUPACN-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine
SMILESCSCC(C)CNC(C)c1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFNS/c1-9(8-17-3)7-16-10(2)12-5-4-11(15)6-13(12)14/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyZWXJMWLOCKKDML-UHFFFAOYSA-N
MW320.27 g/mol
LogP4.24
Rot. Bonds6

About N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine

N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine (PubChem CID 113261530) has the molecular formula C13H19BrFNS and a molecular weight of 320.27 g/mol. Its IUPAC name is N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine
PubChem CID113261530
Molecular FormulaC13H19BrFNS
Molecular Weight320.27 g/mol
Exact Mass319.04
IUPAC NameN-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine
SMILESCSCC(C)CNC(C)c1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFNS/c1-9(8-17-3)7-16-10(2)12-5-4-11(15)6-13(12)14/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyZWXJMWLOCKKDML-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 103777846
1-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-ethylpentan-2-ol
CID 106284625
N-benzyl-1-(2-bromo-4-fluorophenyl)ethanamine
CID 103775782
2-bromo-N-[1-(2-bromo-4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 115717189
1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 103902539
1-(2-bromo-4-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 103776784
N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 103787855
N-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 103775462
1-(2-bromo-4-fluorophenyl)-N-[2-(5-bromothiophen-2-yl)ethyl]ethanamine
CID 106043231
N-[1-[1-(2-bromo-4-fluorophenyl)ethylamino]-2-methylpropan-2-yl]methanesulfonamide
CID 103902045
N-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 103775939
N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine
CID 103904216

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine (CID 113261530) is N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine is CSCC(C)CNC(C)c1ccc(F)cc1Br.
What is the InChIKey of N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine?
The InChIKey is ZWXJMWLOCKKDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNS/c1-9(8-17-3)7-16-10(2)12-5-4-11(15)6-13(12)14/h4-6,9-10,16H,7-8H2,1-3H3.
What are the key properties of N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine?
N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine has a molecular weight of 320.27 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 113261530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).