N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine

C13H20FNOS — CID 115899852

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NCc1ccc(OC)c(F)c1
InChIInChI=1S/C13H20FNOS/c1-4-11(9-17-3)15-8-10-5-6-13(16-2)12(14)7-10/h5-7,11,15H,4,8-9H2,1-3H3
InChIKeyOPOZZCJLMOFMSQ-UHFFFAOYSA-N
MW257.37 g/mol
LogP3.07
Rot. Bonds7

About N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine

N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine (PubChem CID 115899852) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine
PubChem CID115899852
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NCc1ccc(OC)c(F)c1
InChIInChI=1S/C13H20FNOS/c1-4-11(9-17-3)15-8-10-5-6-13(16-2)12(14)7-10/h5-7,11,15H,4,8-9H2,1-3H3
InChIKeyOPOZZCJLMOFMSQ-UHFFFAOYSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methoxypropan-2-amine
CID 106180890
2-[(3-fluoro-4-methoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 61246719
1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 65025834
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-methylsulfanylbutan-2-amine
CID 107342509
N-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115900017
N-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899776
1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-phenylpropan-2-amine
CID 65025532
1-(3-fluoro-4-methoxyphenyl)-3-propan-2-ylsulfanyl-N-propylpropan-2-amine
CID 65131905
3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448490
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 55257635
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 23623616
2-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]butanamide
CID 110779959

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine (CID 115899852) is N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine is CCC(CSC)NCc1ccc(OC)c(F)c1.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine?
The InChIKey is OPOZZCJLMOFMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-4-11(9-17-3)15-8-10-5-6-13(16-2)12(14)7-10/h5-7,11,15H,4,8-9H2,1-3H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine?
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine has a molecular weight of 257.37 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 115899852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).