N-[1-[2-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutan-1-amine

C14H21F2NOS — CID 115721477

IUPACN-[1-[2-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNC(C)c1ccccc1OC(F)F
InChIInChI=1S/C14H21F2NOS/c1-11(17-9-5-6-10-19-2)12-7-3-4-8-13(12)18-14(15)16/h3-4,7-8,11,14,17H,5-6,9-10H2,1-2H3
InChIKeyHJOFGMMFHVIJDI-UHFFFAOYSA-N
MW289.39 g/mol
LogP4.08
Rot. Bonds9

About N-[1-[2-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutan-1-amine

N-[1-[2-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutan-1-amine (PubChem CID 115721477) has the molecular formula C14H21F2NOS and a molecular weight of 289.39 g/mol. Its IUPAC name is N-[1-[2-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[1-[2-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutan-1-amine
PubChem CID115721477
Molecular FormulaC14H21F2NOS
Molecular Weight289.39 g/mol
Exact Mass289.13
IUPAC NameN-[1-[2-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNC(C)c1ccccc1OC(F)F
InChIInChI=1S/C14H21F2NOS/c1-11(17-9-5-6-10-19-2)12-7-3-4-8-13(12)18-14(15)16/h3-4,7-8,11,14,17H,5-6,9-10H2,1-2H3
InChIKeyHJOFGMMFHVIJDI-UHFFFAOYSA-N
XLogP4.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 54.08
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

4-[1-[2-(difluoromethoxy)phenyl]ethylamino]butan-1-ol
CID 106840787
4-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanamide
CID 60863199
1-[2-(difluoromethoxy)phenyl]-N-(2-phenylethyl)ethanamine
CID 43194104
N-(2-butoxyethyl)-1-[2-(difluoromethoxy)phenyl]ethanamine
CID 61169297
1-[1-[2-(difluoromethoxy)phenyl]ethylamino]propan-2-ol
CID 43499370
N-[(1R)-1-(2-methylphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28653117
N-[1-(2-methylphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43181577
4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine
CID 115668102
N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28649407
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43728630
1-N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43106895
3-methoxy-N-[1-(2-propan-2-yloxyphenyl)ethyl]propan-1-amine
CID 132649493

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutan-1-amine (CID 115721477) is N-[1-[2-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[1-[2-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[1-[2-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutan-1-amine is CSCCCCNC(C)c1ccccc1OC(F)F.
What is the InChIKey of N-[1-[2-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is HJOFGMMFHVIJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NOS/c1-11(17-9-5-6-10-19-2)12-7-3-4-8-13(12)18-14(15)16/h3-4,7-8,11,14,17H,5-6,9-10H2,1-2H3.
What are the key properties of N-[1-[2-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutan-1-amine?
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 289.39 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115721477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).