N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine

C15H24FNOS — CID 107761555

IUPACN-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(SC(C)C(C)C)c(F)c1
InChIInChI=1S/C15H24FNOS/c1-11(2)12(3)19-15-6-5-13(9-14(15)16)10-17-7-8-18-4/h5-6,9,11-12,17H,7-8,10H2,1-4H3
InChIKeyVOCUUOOLTZNEKS-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.70
Rot. Bonds8

About N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine

N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 107761555) has the molecular formula C15H24FNOS and a molecular weight of 285.43 g/mol. Its IUPAC name is N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
PubChem CID107761555
Molecular FormulaC15H24FNOS
Molecular Weight285.43 g/mol
Exact Mass285.16
IUPAC NameN-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(SC(C)C(C)C)c(F)c1
InChIInChI=1S/C15H24FNOS/c1-11(2)12(3)19-15-6-5-13(9-14(15)16)10-17-7-8-18-4/h5-6,9,11-12,17H,7-8,10H2,1-4H3
InChIKeyVOCUUOOLTZNEKS-UHFFFAOYSA-N
XLogP3.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 107772252
N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63807890
N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761609
N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 107761505
N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761637
N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine
CID 63806055
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 107288905
2-methoxy-N-[[2-(3-methylbutan-2-ylsulfanyl)pyrimidin-5-yl]methyl]ethanamine
CID 107761526
N-ethyl-2-fluoro-4-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 63060724
1-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 107689136
N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]ethanamine
CID 63808238
N-[[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine
CID 107689137

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine (CID 107761555) is N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(SC(C)C(C)C)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is VOCUUOOLTZNEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNOS/c1-11(2)12(3)19-15-6-5-13(9-14(15)16)10-17-7-8-18-4/h5-6,9,11-12,17H,7-8,10H2,1-4H3.
What are the key properties of N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 285.43 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 107761555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).