1-[4-[2-(4-methoxyphenyl)ethylsulfanyl]phenyl]ethanamine

C17H21NOS — CID 65445004

IUPAC1-[4-[2-(4-methoxyphenyl)ethylsulfanyl]phenyl]ethanamine
SMILESCOc1ccc(CCSc2ccc(C(C)N)cc2)cc1
InChIInChI=1S/C17H21NOS/c1-13(18)15-5-9-17(10-6-15)20-12-11-14-3-7-16(19-2)8-4-14/h3-10,13H,11-12,18H2,1-2H3
InChIKeyJLBFRWYBEMCQCN-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.05
Rot. Bonds6

About 1-[4-[2-(4-methoxyphenyl)ethylsulfanyl]phenyl]ethanamine

1-[4-[2-(4-methoxyphenyl)ethylsulfanyl]phenyl]ethanamine (PubChem CID 65445004) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-[4-[2-(4-methoxyphenyl)ethylsulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-[2-(4-methoxyphenyl)ethylsulfanyl]phenyl]ethanamine
PubChem CID65445004
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name1-[4-[2-(4-methoxyphenyl)ethylsulfanyl]phenyl]ethanamine
SMILESCOc1ccc(CCSc2ccc(C(C)N)cc2)cc1
InChIInChI=1S/C17H21NOS/c1-13(18)15-5-9-17(10-6-15)20-12-11-14-3-7-16(19-2)8-4-14/h3-10,13H,11-12,18H2,1-2H3
InChIKeyJLBFRWYBEMCQCN-UHFFFAOYSA-N
XLogP4.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methoxyphenyl)ethylsulfanyl]phenyl]ethanamine?
The IUPAC name of 1-[4-[2-(4-methoxyphenyl)ethylsulfanyl]phenyl]ethanamine (CID 65445004) is 1-[4-[2-(4-methoxyphenyl)ethylsulfanyl]phenyl]ethanamine.
What is the SMILES notation for 1-[4-[2-(4-methoxyphenyl)ethylsulfanyl]phenyl]ethanamine?
The canonical SMILES for 1-[4-[2-(4-methoxyphenyl)ethylsulfanyl]phenyl]ethanamine is COc1ccc(CCSc2ccc(C(C)N)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-methoxyphenyl)ethylsulfanyl]phenyl]ethanamine?
The InChIKey is JLBFRWYBEMCQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-13(18)15-5-9-17(10-6-15)20-12-11-14-3-7-16(19-2)8-4-14/h3-10,13H,11-12,18H2,1-2H3.
What are the key properties of 1-[4-[2-(4-methoxyphenyl)ethylsulfanyl]phenyl]ethanamine?
1-[4-[2-(4-methoxyphenyl)ethylsulfanyl]phenyl]ethanamine has a molecular weight of 287.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methoxyphenyl)ethylsulfanyl]phenyl]ethanamine is sourced from PubChem (CID 65445004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).