N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine

C17H27NOS — CID 65165516

IUPACN-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccc(SCCC2CCCO2)c1
InChIInChI=1S/C17H27NOS/c1-3-10-18-14(2)15-6-4-8-17(13-15)20-12-9-16-7-5-11-19-16/h4,6,8,13-14,16,18H,3,5,7,9-12H2,1-2H3
InChIKeyFRDLLWYKNDLNFN-UHFFFAOYSA-N
MW293.48 g/mol
LogP4.41
Rot. Bonds8

About N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine

N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine (PubChem CID 65165516) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine
PubChem CID65165516
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC NameN-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccc(SCCC2CCCO2)c1
InChIInChI=1S/C17H27NOS/c1-3-10-18-14(2)15-6-4-8-17(13-15)20-12-9-16-7-5-11-19-16/h4,6,8,13-14,16,18H,3,5,7,9-12H2,1-2H3
InChIKeyFRDLLWYKNDLNFN-UHFFFAOYSA-N
XLogP4.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethyl]propan-1-amine
CID 65165463
N-ethyl-1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethanamine
CID 65165461
(1R)-1-(3-fluorophenyl)-N-[2-(oxolan-2-yl)ethyl]ethanamine
CID 81364895
(1S)-1-(3-fluorophenyl)-N-[2-(oxolan-2-yl)ethyl]ethanamine
CID 81365361
(1S)-N-[2-(oxolan-2-yl)ethyl]-1-phenylethanamine
CID 65163698
2-(oxolan-2-yl)-N-[3-[1-(propylamino)ethyl]phenyl]acetamide
CID 65157098
N-[1-[3-(2-methylpropylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64664023
N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine
CID 64665512
N-[1-[3-(2-butoxyethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64663818
N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64667020
1-(3-ethylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 105018462
2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 66348148

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine (CID 65165516) is N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine is CCCNC(C)c1cccc(SCCC2CCCO2)c1.
What is the InChIKey of N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine?
The InChIKey is FRDLLWYKNDLNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-3-10-18-14(2)15-6-4-8-17(13-15)20-12-9-16-7-5-11-19-16/h4,6,8,13-14,16,18H,3,5,7,9-12H2,1-2H3.
What are the key properties of N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine?
N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine has a molecular weight of 293.48 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 65165516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).