2-(oxan-4-ylsulfanyl)-1-(4-propan-2-yloxyphenyl)ethanamine

C16H25NO2S — CID 64626162

IUPAC2-(oxan-4-ylsulfanyl)-1-(4-propan-2-yloxyphenyl)ethanamine
SMILESCC(C)Oc1ccc(C(N)CSC2CCOCC2)cc1
InChIInChI=1S/C16H25NO2S/c1-12(2)19-14-5-3-13(4-6-14)16(17)11-20-15-7-9-18-10-8-15/h3-6,12,15-16H,7-11,17H2,1-2H3
InChIKeyBPPDTJQJHBOGRJ-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.39
Rot. Bonds6

About 2-(oxan-4-ylsulfanyl)-1-(4-propan-2-yloxyphenyl)ethanamine

2-(oxan-4-ylsulfanyl)-1-(4-propan-2-yloxyphenyl)ethanamine (PubChem CID 64626162) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-(oxan-4-ylsulfanyl)-1-(4-propan-2-yloxyphenyl)ethanamine.

Molecular Properties

Compound Name2-(oxan-4-ylsulfanyl)-1-(4-propan-2-yloxyphenyl)ethanamine
PubChem CID64626162
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name2-(oxan-4-ylsulfanyl)-1-(4-propan-2-yloxyphenyl)ethanamine
SMILESCC(C)Oc1ccc(C(N)CSC2CCOCC2)cc1
InChIInChI=1S/C16H25NO2S/c1-12(2)19-14-5-3-13(4-6-14)16(17)11-20-15-7-9-18-10-8-15/h3-6,12,15-16H,7-11,17H2,1-2H3
InChIKeyBPPDTJQJHBOGRJ-UHFFFAOYSA-N
XLogP3.39
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-oxan-4-yl-(4-propan-2-yloxyphenyl)methanamine;hydrochloride
CID 171250022
(1S)-2-cyclopropyl-1-(4-propan-2-yloxyphenyl)ethanamine;hydrochloride
CID 171230371
1-(2-methylphenyl)-2-(oxan-4-ylsulfanyl)ethanamine
CID 64625961
1-(4-methylphenyl)-2-(oxetan-3-ylsulfanyl)ethanamine
CID 79333350
N-[oxan-4-yl-(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 62905659
1-(4-ethoxyphenyl)-N-ethyl-2-(oxan-4-ylsulfanyl)ethanamine
CID 64625568
2-morpholin-3-yl-1-(4-propan-2-yloxyphenyl)ethanamine
CID 116941496
N-[oxan-4-yl-(4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 62906368
(1S)-1-(4-propan-2-yloxyphenyl)propane-1,3-diamine;hydrochloride
CID 171230356
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine
CID 106927882
2-butan-2-yloxy-1-(4-propan-2-yloxyphenyl)ethanamine
CID 54944095
(1S)-1-(4-propan-2-yloxyphenyl)ethanamine
CID 7446792

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylsulfanyl)-1-(4-propan-2-yloxyphenyl)ethanamine?
The IUPAC name of 2-(oxan-4-ylsulfanyl)-1-(4-propan-2-yloxyphenyl)ethanamine (CID 64626162) is 2-(oxan-4-ylsulfanyl)-1-(4-propan-2-yloxyphenyl)ethanamine.
What is the SMILES notation for 2-(oxan-4-ylsulfanyl)-1-(4-propan-2-yloxyphenyl)ethanamine?
The canonical SMILES for 2-(oxan-4-ylsulfanyl)-1-(4-propan-2-yloxyphenyl)ethanamine is CC(C)Oc1ccc(C(N)CSC2CCOCC2)cc1.
What is the InChIKey of 2-(oxan-4-ylsulfanyl)-1-(4-propan-2-yloxyphenyl)ethanamine?
The InChIKey is BPPDTJQJHBOGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-12(2)19-14-5-3-13(4-6-14)16(17)11-20-15-7-9-18-10-8-15/h3-6,12,15-16H,7-11,17H2,1-2H3.
What are the key properties of 2-(oxan-4-ylsulfanyl)-1-(4-propan-2-yloxyphenyl)ethanamine?
2-(oxan-4-ylsulfanyl)-1-(4-propan-2-yloxyphenyl)ethanamine has a molecular weight of 295.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylsulfanyl)-1-(4-propan-2-yloxyphenyl)ethanamine is sourced from PubChem (CID 64626162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).