N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine

C15H23F2NOS — CID 107761884

IUPACN-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(F)c(SCCC(C)C)c(F)c1
InChIInChI=1S/C15H23F2NOS/c1-11(2)4-7-20-15-13(16)8-12(9-14(15)17)10-18-5-6-19-3/h8-9,11,18H,4-7,10H2,1-3H3
InChIKeyUVMZRNQWJNAGCU-UHFFFAOYSA-N
MW303.42 g/mol
LogP3.84
Rot. Bonds9

About N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine

N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 107761884) has the molecular formula C15H23F2NOS and a molecular weight of 303.42 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine
PubChem CID107761884
Molecular FormulaC15H23F2NOS
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC NameN-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(F)c(SCCC(C)C)c(F)c1
InChIInChI=1S/C15H23F2NOS/c1-11(2)4-7-20-15-13(16)8-12(9-14(15)17)10-18-5-6-19-3/h8-9,11,18H,4-7,10H2,1-3H3
InChIKeyUVMZRNQWJNAGCU-UHFFFAOYSA-N
XLogP3.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 53.84
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

N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]ethanamine
CID 107761796
N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine
CID 63806055
N-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
CID 63807299
N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine
CID 63814251
N-ethyl-2,6-difluoro-4-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)aniline
CID 63060197
1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine
CID 63855448
N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63807890
N-[[3,5-difluoro-4-(2-methylpentoxy)phenyl]methyl]-2-methoxyethanamine
CID 79884084
N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761555
2-methoxy-N-[[4-(2-methylpropylsulfanyl)phenyl]methyl]ethanamine
CID 63807612
3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 107772252
1-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol
CID 79884097

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine (CID 107761884) is N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(F)c(SCCC(C)C)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is UVMZRNQWJNAGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NOS/c1-11(2)4-7-20-15-13(16)8-12(9-14(15)17)10-18-5-6-19-3/h8-9,11,18H,4-7,10H2,1-3H3.
What are the key properties of N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 303.42 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 107761884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).