(2R)-1-[2,5-dimethoxy-4-[(E)-2-(methoxymethylsulfanyl)ethenyl]phenyl]propan-2-amine

C15H23NO3S — CID 58838530

IUPAC(2R)-1-[2,5-dimethoxy-4-[(E)-2-(methoxymethylsulfanyl)ethenyl]phenyl]propan-2-amine
SMILESCOCS/C=C/c1cc(OC)c(C[C@@H](C)N)cc1OC
InChIInChI=1S/C15H23NO3S/c1-11(16)7-13-9-14(18-3)12(8-15(13)19-4)5-6-20-10-17-2/h5-6,8-9,11H,7,10,16H2,1-4H3/b6-5+/t11-/m1/s1
InChIKeyNGZFSTZIITYLLX-MVIFTORASA-N
MW297.42 g/mol
LogP2.90
Rot. Bonds8

About (2R)-1-[2,5-dimethoxy-4-[(E)-2-(methoxymethylsulfanyl)ethenyl]phenyl]propan-2-amine

(2R)-1-[2,5-dimethoxy-4-[(E)-2-(methoxymethylsulfanyl)ethenyl]phenyl]propan-2-amine (PubChem CID 58838530) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is (2R)-1-[2,5-dimethoxy-4-[(E)-2-(methoxymethylsulfanyl)ethenyl]phenyl]propan-2-amine.

Molecular Properties

Compound Name(2R)-1-[2,5-dimethoxy-4-[(E)-2-(methoxymethylsulfanyl)ethenyl]phenyl]propan-2-amine
PubChem CID58838530
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name(2R)-1-[2,5-dimethoxy-4-[(E)-2-(methoxymethylsulfanyl)ethenyl]phenyl]propan-2-amine
SMILESCOCS/C=C/c1cc(OC)c(C[C@@H](C)N)cc1OC
InChIInChI=1S/C15H23NO3S/c1-11(16)7-13-9-14(18-3)12(8-15(13)19-4)5-6-20-10-17-2/h5-6,8-9,11H,7,10,16H2,1-4H3/b6-5+/t11-/m1/s1
InChIKeyNGZFSTZIITYLLX-MVIFTORASA-N
XLogP2.90
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)propan-2-amine
CID 171600059
(2S)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrobromide
CID 102602641
(2S)-1-(2,5-dimethoxy-4-propylphenyl)propan-2-amine
CID 121489695
1-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]propan-2-amine
CID 170143488
(2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine
CID 101190835
(2R)-1-(4-benzyl-2,5-dimethoxyphenyl)propan-2-amine
CID 69398998
1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine
CID 11461761
1-[5-(1-fluoroethyl)-2,4-dimethoxyphenyl]propan-2-amine
CID 117355444
1-(4-iodo-2-methoxy-5-methylphenyl)propan-2-amine
CID 167705382
1-(4-ethyl-5-methoxy-2-methylsulfanylphenyl)propan-2-amine;hydrochloride
CID 15915348
1-[2,5-dimethoxy-4-(2-methylsulfinylethyl)phenyl]propan-2-amine
CID 69398597
1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine
CID 165123589

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2,5-dimethoxy-4-[(E)-2-(methoxymethylsulfanyl)ethenyl]phenyl]propan-2-amine?
The IUPAC name of (2R)-1-[2,5-dimethoxy-4-[(E)-2-(methoxymethylsulfanyl)ethenyl]phenyl]propan-2-amine (CID 58838530) is (2R)-1-[2,5-dimethoxy-4-[(E)-2-(methoxymethylsulfanyl)ethenyl]phenyl]propan-2-amine.
What is the SMILES notation for (2R)-1-[2,5-dimethoxy-4-[(E)-2-(methoxymethylsulfanyl)ethenyl]phenyl]propan-2-amine?
The canonical SMILES for (2R)-1-[2,5-dimethoxy-4-[(E)-2-(methoxymethylsulfanyl)ethenyl]phenyl]propan-2-amine is COCS/C=C/c1cc(OC)c(C[C@@H](C)N)cc1OC.
What is the InChIKey of (2R)-1-[2,5-dimethoxy-4-[(E)-2-(methoxymethylsulfanyl)ethenyl]phenyl]propan-2-amine?
The InChIKey is NGZFSTZIITYLLX-MVIFTORASA-N. The full InChI is InChI=1S/C15H23NO3S/c1-11(16)7-13-9-14(18-3)12(8-15(13)19-4)5-6-20-10-17-2/h5-6,8-9,11H,7,10,16H2,1-4H3/b6-5+/t11-/m1/s1.
What are the key properties of (2R)-1-[2,5-dimethoxy-4-[(E)-2-(methoxymethylsulfanyl)ethenyl]phenyl]propan-2-amine?
(2R)-1-[2,5-dimethoxy-4-[(E)-2-(methoxymethylsulfanyl)ethenyl]phenyl]propan-2-amine has a molecular weight of 297.42 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2,5-dimethoxy-4-[(E)-2-(methoxymethylsulfanyl)ethenyl]phenyl]propan-2-amine is sourced from PubChem (CID 58838530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).