N-ethyl-N-(2-phenoxyethyl)propan-1-amine;(3R)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-6-ol

C27H33NO3S — CID 142138049

IUPACN-ethyl-N-(2-phenoxyethyl)propan-1-amine;(3R)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILESCCCN(CC)CCOc1ccccc1.Oc1ccc2c(c1)S[C@H](c1ccccc1)CO2
InChIInChI=1S/C14H12O2S.C13H21NO/c15-11-6-7-12-13(8-11)17-14(9-16-12)10-4-2-1-3-5-10;1-3-10-14(4-2)11-12-15-13-8-6-5-7-9-13/h1-8,14-15H,9H2;5-9H,3-4,10-12H2,1-2H3/t14-;/m0./s1
InChIKeyPLVSWVIUSMVMNY-UQKRIMTDSA-N
MW451.63 g/mol
LogP6.42
Rot. Bonds8

About N-ethyl-N-(2-phenoxyethyl)propan-1-amine;(3R)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-6-ol

N-ethyl-N-(2-phenoxyethyl)propan-1-amine;(3R)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-6-ol (PubChem CID 142138049) has the molecular formula C27H33NO3S and a molecular weight of 451.63 g/mol. Its IUPAC name is N-ethyl-N-(2-phenoxyethyl)propan-1-amine;(3R)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-6-ol.

Molecular Properties

Compound NameN-ethyl-N-(2-phenoxyethyl)propan-1-amine;(3R)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-6-ol
PubChem CID142138049
Molecular FormulaC27H33NO3S
Molecular Weight451.63 g/mol
Exact Mass451.22
IUPAC NameN-ethyl-N-(2-phenoxyethyl)propan-1-amine;(3R)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILESCCCN(CC)CCOc1ccccc1.Oc1ccc2c(c1)S[C@H](c1ccccc1)CO2
InChIInChI=1S/C14H12O2S.C13H21NO/c15-11-6-7-12-13(8-11)17-14(9-16-12)10-4-2-1-3-5-10;1-3-10-14(4-2)11-12-15-13-8-6-5-7-9-13/h1-8,14-15H,9H2;5-9H,3-4,10-12H2,1-2H3/t14-;/m0./s1
InChIKeyPLVSWVIUSMVMNY-UQKRIMTDSA-N
XLogP6.42
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-ethyl-2-methyl-1-(2-phenoxyethyl)pyrrolidine;(3R)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 142818585
4-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol
CID 19603860
(3R,4R)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-6-ol
CID 67558112
N-butyl-N-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine
CID 56975749
N-ethyl-N-[2-[4-(methylaminomethyl)phenoxy]ethyl]propan-1-amine
CID 55074636
N-butyl-N-[2-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine
CID 18800928
4-[2-[ethyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290637
4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-(diethylamino)ethoxy]phenyl]ethenyl]phenol
CID 67846779
2-[ethyl-[2-(4-propoxyphenoxy)ethyl]amino]ethanol
CID 60685463
3-cyclooctyl-2,3-dihydro-1,4-benzoxathiin-7-ol;1-(2-phenoxyethyl)piperidine
CID 142137642
(2S,3R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 122631785
4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 177495982

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-phenoxyethyl)propan-1-amine;(3R)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-6-ol?
The IUPAC name of N-ethyl-N-(2-phenoxyethyl)propan-1-amine;(3R)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-6-ol (CID 142138049) is N-ethyl-N-(2-phenoxyethyl)propan-1-amine;(3R)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-6-ol.
What is the SMILES notation for N-ethyl-N-(2-phenoxyethyl)propan-1-amine;(3R)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-6-ol?
The canonical SMILES for N-ethyl-N-(2-phenoxyethyl)propan-1-amine;(3R)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-6-ol is CCCN(CC)CCOc1ccccc1.Oc1ccc2c(c1)S[C@H](c1ccccc1)CO2.
What is the InChIKey of N-ethyl-N-(2-phenoxyethyl)propan-1-amine;(3R)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-6-ol?
The InChIKey is PLVSWVIUSMVMNY-UQKRIMTDSA-N. The full InChI is InChI=1S/C14H12O2S.C13H21NO/c15-11-6-7-12-13(8-11)17-14(9-16-12)10-4-2-1-3-5-10;1-3-10-14(4-2)11-12-15-13-8-6-5-7-9-13/h1-8,14-15H,9H2;5-9H,3-4,10-12H2,1-2H3/t14-;/m0./s1.
What are the key properties of N-ethyl-N-(2-phenoxyethyl)propan-1-amine;(3R)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-6-ol?
N-ethyl-N-(2-phenoxyethyl)propan-1-amine;(3R)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-6-ol has a molecular weight of 451.63 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-phenoxyethyl)propan-1-amine;(3R)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-6-ol is sourced from PubChem (CID 142138049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).