(1R)-1-[4-methoxy-2-(2-propan-2-ylsulfanylethoxy)phenyl]ethanamine

C14H23NO2S — CID 114268547

IUPAC(1R)-1-[4-methoxy-2-(2-propan-2-ylsulfanylethoxy)phenyl]ethanamine
SMILESCOc1ccc([C@@H](C)N)c(OCCSC(C)C)c1
InChIInChI=1S/C14H23NO2S/c1-10(2)18-8-7-17-14-9-12(16-4)5-6-13(14)11(3)15/h5-6,9-11H,7-8,15H2,1-4H3/t11-/m1/s1
InChIKeyICSMZHIEBTUHDW-LLVKDONJSA-N
MW269.41 g/mol
LogP3.24
Rot. Bonds7

About (1R)-1-[4-methoxy-2-(2-propan-2-ylsulfanylethoxy)phenyl]ethanamine

(1R)-1-[4-methoxy-2-(2-propan-2-ylsulfanylethoxy)phenyl]ethanamine (PubChem CID 114268547) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is (1R)-1-[4-methoxy-2-(2-propan-2-ylsulfanylethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[4-methoxy-2-(2-propan-2-ylsulfanylethoxy)phenyl]ethanamine
PubChem CID114268547
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name(1R)-1-[4-methoxy-2-(2-propan-2-ylsulfanylethoxy)phenyl]ethanamine
SMILESCOc1ccc([C@@H](C)N)c(OCCSC(C)C)c1
InChIInChI=1S/C14H23NO2S/c1-10(2)18-8-7-17-14-9-12(16-4)5-6-13(14)11(3)15/h5-6,9-11H,7-8,15H2,1-4H3/t11-/m1/s1
InChIKeyICSMZHIEBTUHDW-LLVKDONJSA-N
XLogP3.24
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-heptoxy-4-methoxyphenyl)ethanamine
CID 82000462
(1R)-1-[4-methoxy-2-(4-methoxybutoxy)phenyl]ethanamine
CID 104647162
1-[4-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]ethanamine
CID 106450545
(1R)-1-(2-but-3-enoxy-4-methoxyphenyl)ethanamine
CID 82001682
4-[2-(1-aminoethyl)-5-methoxyphenoxy]butan-2-ol
CID 113398869
(1S)-1-(4-methoxy-2-pent-4-enoxyphenyl)ethanamine
CID 82000062
1-(4-methoxy-2-pent-4-ynoxyphenyl)ethanamine
CID 113374151
(1R)-1-[4-methoxy-2-(2-methylbutoxy)phenyl]ethanamine
CID 82000674
1-[2-(ethoxymethoxy)-4-methoxyphenyl]ethanamine
CID 82000622
(1R)-1-[4-methoxy-2-(2-propylsulfonylethoxy)phenyl]ethanamine
CID 106722435
(1R)-1-[2-[(3,4-dimethylphenyl)methoxy]-4-methoxyphenyl]ethanamine
CID 82002712
4-[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]-N,N-dimethylbutanamide
CID 82001215

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-methoxy-2-(2-propan-2-ylsulfanylethoxy)phenyl]ethanamine?
The IUPAC name of (1R)-1-[4-methoxy-2-(2-propan-2-ylsulfanylethoxy)phenyl]ethanamine (CID 114268547) is (1R)-1-[4-methoxy-2-(2-propan-2-ylsulfanylethoxy)phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[4-methoxy-2-(2-propan-2-ylsulfanylethoxy)phenyl]ethanamine?
The canonical SMILES for (1R)-1-[4-methoxy-2-(2-propan-2-ylsulfanylethoxy)phenyl]ethanamine is COc1ccc([C@@H](C)N)c(OCCSC(C)C)c1.
What is the InChIKey of (1R)-1-[4-methoxy-2-(2-propan-2-ylsulfanylethoxy)phenyl]ethanamine?
The InChIKey is ICSMZHIEBTUHDW-LLVKDONJSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-10(2)18-8-7-17-14-9-12(16-4)5-6-13(14)11(3)15/h5-6,9-11H,7-8,15H2,1-4H3/t11-/m1/s1.
What are the key properties of (1R)-1-[4-methoxy-2-(2-propan-2-ylsulfanylethoxy)phenyl]ethanamine?
(1R)-1-[4-methoxy-2-(2-propan-2-ylsulfanylethoxy)phenyl]ethanamine has a molecular weight of 269.41 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-methoxy-2-(2-propan-2-ylsulfanylethoxy)phenyl]ethanamine is sourced from PubChem (CID 114268547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).