1-(3-methoxyphenyl)-1-(oxolan-2-ylmethylsulfanyl)butan-2-amine

C16H25NO2S — CID 106494112

IUPAC1-(3-methoxyphenyl)-1-(oxolan-2-ylmethylsulfanyl)butan-2-amine
SMILESCCC(N)C(SCC1CCCO1)c1cccc(OC)c1
InChIInChI=1S/C16H25NO2S/c1-3-15(17)16(20-11-14-8-5-9-19-14)12-6-4-7-13(10-12)18-2/h4,6-7,10,14-16H,3,5,8-9,11,17H2,1-2H3
InChIKeyMYXLGPVNUSHBRN-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.39
Rot. Bonds7

About 1-(3-methoxyphenyl)-1-(oxolan-2-ylmethylsulfanyl)butan-2-amine

1-(3-methoxyphenyl)-1-(oxolan-2-ylmethylsulfanyl)butan-2-amine (PubChem CID 106494112) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-1-(oxolan-2-ylmethylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-1-(oxolan-2-ylmethylsulfanyl)butan-2-amine
PubChem CID106494112
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name1-(3-methoxyphenyl)-1-(oxolan-2-ylmethylsulfanyl)butan-2-amine
SMILESCCC(N)C(SCC1CCCO1)c1cccc(OC)c1
InChIInChI=1S/C16H25NO2S/c1-3-15(17)16(20-11-14-8-5-9-19-14)12-6-4-7-13(10-12)18-2/h4,6-7,10,14-16H,3,5,8-9,11,17H2,1-2H3
InChIKeyMYXLGPVNUSHBRN-UHFFFAOYSA-N
XLogP3.39
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

2-(3-methoxyphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106494105
1-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine
CID 107748451
1-(3-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 115785497
1-(3-methoxyphenyl)-N'-methyl-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61431727
1-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 65378177
N-ethyl-1-(3-methoxyphenyl)-3-(oxolan-2-yl)propan-1-amine
CID 65166969
1-(3-methoxyphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 65167020
2-[(3-methoxyphenyl)methyl]oxolane
CID 10607780
1-(3-methoxyphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 65167019
N-[2-(3-methoxyphenyl)-2-(oxolan-2-ylmethoxy)ethyl]propan-1-amine
CID 62107945
N-[2-(3-methoxyphenyl)-2-(oxolan-2-ylmethoxy)ethyl]cyclopropanamine
CID 62107947
1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(3-methoxyphenyl)ethyl]-3-methoxybenzene
CID 101140559

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-1-(oxolan-2-ylmethylsulfanyl)butan-2-amine?
The IUPAC name of 1-(3-methoxyphenyl)-1-(oxolan-2-ylmethylsulfanyl)butan-2-amine (CID 106494112) is 1-(3-methoxyphenyl)-1-(oxolan-2-ylmethylsulfanyl)butan-2-amine.
What is the SMILES notation for 1-(3-methoxyphenyl)-1-(oxolan-2-ylmethylsulfanyl)butan-2-amine?
The canonical SMILES for 1-(3-methoxyphenyl)-1-(oxolan-2-ylmethylsulfanyl)butan-2-amine is CCC(N)C(SCC1CCCO1)c1cccc(OC)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-1-(oxolan-2-ylmethylsulfanyl)butan-2-amine?
The InChIKey is MYXLGPVNUSHBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-3-15(17)16(20-11-14-8-5-9-19-14)12-6-4-7-13(10-12)18-2/h4,6-7,10,14-16H,3,5,8-9,11,17H2,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)-1-(oxolan-2-ylmethylsulfanyl)butan-2-amine?
1-(3-methoxyphenyl)-1-(oxolan-2-ylmethylsulfanyl)butan-2-amine has a molecular weight of 295.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-1-(oxolan-2-ylmethylsulfanyl)butan-2-amine is sourced from PubChem (CID 106494112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).