2-[4-methoxy-3-(thian-3-yloxy)phenyl]propan-2-amine

C15H23NO2S — CID 117451953

IUPAC2-[4-methoxy-3-(thian-3-yloxy)phenyl]propan-2-amine
SMILESCOc1ccc(C(C)(C)N)cc1OC1CCCSC1
InChIInChI=1S/C15H23NO2S/c1-15(2,16)11-6-7-13(17-3)14(9-11)18-12-5-4-8-19-10-12/h6-7,9,12H,4-5,8,10,16H2,1-3H3
InChIKeyZDJGPNKHZXYAME-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.16
Rot. Bonds4

About 2-[4-methoxy-3-(thian-3-yloxy)phenyl]propan-2-amine

2-[4-methoxy-3-(thian-3-yloxy)phenyl]propan-2-amine (PubChem CID 117451953) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 2-[4-methoxy-3-(thian-3-yloxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name2-[4-methoxy-3-(thian-3-yloxy)phenyl]propan-2-amine
PubChem CID117451953
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name2-[4-methoxy-3-(thian-3-yloxy)phenyl]propan-2-amine
SMILESCOc1ccc(C(C)(C)N)cc1OC1CCCSC1
InChIInChI=1S/C15H23NO2S/c1-15(2,16)11-6-7-13(17-3)14(9-11)18-12-5-4-8-19-10-12/h6-7,9,12H,4-5,8,10,16H2,1-3H3
InChIKeyZDJGPNKHZXYAME-UHFFFAOYSA-N
XLogP3.16
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

O-[[4-methoxy-3-(thian-3-yloxy)phenyl]methyl]hydroxylamine
CID 117426919
O-[2-[4-methoxy-3-(thian-3-yloxy)phenyl]ethyl]hydroxylamine
CID 117455774
3-(3-cyclopentyloxy-4-methoxyphenoxy)thiolane
CID 54051330
2-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]propan-2-amine
CID 117415768
(E)-3-[3-methoxy-4-(thian-3-yloxy)phenyl]prop-2-en-1-amine
CID 117448497
2-[3-methoxy-4-(thian-3-yloxy)phenyl]propan-1-amine
CID 117451976
3-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid
CID 117495401
3-(3-cyclobutyloxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117446285
2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]propan-2-amine
CID 117343498
3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanal
CID 117450418
4-[3-methoxy-4-(thian-3-yloxy)phenyl]-1,2-oxazol-5-amine
CID 117491639
3-[3-methoxy-4-(thian-3-yloxy)phenyl]-1,2-oxazol-5-amine
CID 117491631

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-(thian-3-yloxy)phenyl]propan-2-amine?
The IUPAC name of 2-[4-methoxy-3-(thian-3-yloxy)phenyl]propan-2-amine (CID 117451953) is 2-[4-methoxy-3-(thian-3-yloxy)phenyl]propan-2-amine.
What is the SMILES notation for 2-[4-methoxy-3-(thian-3-yloxy)phenyl]propan-2-amine?
The canonical SMILES for 2-[4-methoxy-3-(thian-3-yloxy)phenyl]propan-2-amine is COc1ccc(C(C)(C)N)cc1OC1CCCSC1.
What is the InChIKey of 2-[4-methoxy-3-(thian-3-yloxy)phenyl]propan-2-amine?
The InChIKey is ZDJGPNKHZXYAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-15(2,16)11-6-7-13(17-3)14(9-11)18-12-5-4-8-19-10-12/h6-7,9,12H,4-5,8,10,16H2,1-3H3.
What are the key properties of 2-[4-methoxy-3-(thian-3-yloxy)phenyl]propan-2-amine?
2-[4-methoxy-3-(thian-3-yloxy)phenyl]propan-2-amine has a molecular weight of 281.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(thian-3-yloxy)phenyl]propan-2-amine is sourced from PubChem (CID 117451953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).