1-(5-fluoro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanamine

C13H20FNOS — CID 82770710

IUPAC1-(5-fluoro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanamine
SMILESCOc1ccc(F)cc1C(N)CSCC(C)C
InChIInChI=1S/C13H20FNOS/c1-9(2)7-17-8-12(15)11-6-10(14)4-5-13(11)16-3/h4-6,9,12H,7-8,15H2,1-3H3
InChIKeyWWQMHLZANFYKEP-UHFFFAOYSA-N
MW257.37 g/mol
LogP3.22
Rot. Bonds6

About 1-(5-fluoro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanamine

1-(5-fluoro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanamine (PubChem CID 82770710) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanamine
PubChem CID82770710
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC Name1-(5-fluoro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanamine
SMILESCOc1ccc(F)cc1C(N)CSCC(C)C
InChIInChI=1S/C13H20FNOS/c1-9(2)7-17-8-12(15)11-6-10(14)4-5-13(11)16-3/h4-6,9,12H,7-8,15H2,1-3H3
InChIKeyWWQMHLZANFYKEP-UHFFFAOYSA-N
XLogP3.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanamine
CID 64611517
(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171205367
1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-1-amine
CID 43122340
(1S)-3-fluoro-1-(5-fluoro-2-methoxyphenyl)propan-1-amine
CID 171224945
1-(5-fluoro-2-methoxyphenyl)-2-(3-methylphenyl)sulfanylethanamine
CID 82770281
4-amino-4-(5-fluoro-2-methoxyphenyl)butan-2-one
CID 116940506
(1S)-1-(5-fluoro-2-methoxyphenyl)pentane-1,5-diamine
CID 171224932
(3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile
CID 131016140
amino-(5-fluoro-2-methoxyphenyl)methanethiol
CID 116939436
4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 53399241
2-(3-fluorophenyl)sulfanyl-1-(2-methoxyphenyl)ethanamine
CID 66072926
(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171205383

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanamine?
The IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanamine (CID 82770710) is 1-(5-fluoro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanamine.
What is the SMILES notation for 1-(5-fluoro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanamine?
The canonical SMILES for 1-(5-fluoro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanamine is COc1ccc(F)cc1C(N)CSCC(C)C.
What is the InChIKey of 1-(5-fluoro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanamine?
The InChIKey is WWQMHLZANFYKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-9(2)7-17-8-12(15)11-6-10(14)4-5-13(11)16-3/h4-6,9,12H,7-8,15H2,1-3H3.
What are the key properties of 1-(5-fluoro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanamine?
1-(5-fluoro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanamine has a molecular weight of 257.37 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanamine is sourced from PubChem (CID 82770710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).