2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-amine

C15H23NO2S — CID 117451975

IUPAC2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-amine
SMILESCOc1cc(C(C)CN)ccc1OC1CCSCC1
InChIInChI=1S/C15H23NO2S/c1-11(10-16)12-3-4-14(15(9-12)17-2)18-13-5-7-19-8-6-13/h3-4,9,11,13H,5-8,10,16H2,1-2H3
InChIKeyISNLUYGOOPGNIF-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.03
Rot. Bonds5

About 2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-amine

2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-amine (PubChem CID 117451975) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-amine
PubChem CID117451975
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-amine
SMILESCOc1cc(C(C)CN)ccc1OC1CCSCC1
InChIInChI=1S/C15H23NO2S/c1-11(10-16)12-3-4-14(15(9-12)17-2)18-13-5-7-19-8-6-13/h3-4,9,11,13H,5-8,10,16H2,1-2H3
InChIKeyISNLUYGOOPGNIF-UHFFFAOYSA-N
XLogP3.03
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]propan-1-amine
CID 117422309
2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-ol
CID 117454015
2-[3-methoxy-4-(thian-3-yloxy)phenyl]propan-1-amine
CID 117451976
3-[3-methoxy-4-(thian-4-yloxy)phenyl]butanal
CID 117475106
2-[3-methoxy-4-(oxolan-3-yloxy)phenyl]propan-1-amine
CID 115005127
2-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]propan-1-amine
CID 117415732
2-[4-methoxy-3-(thiolan-3-yloxy)phenyl]propan-1-ol
CID 117424833
2-[4-(cyclopropylmethoxy)-3-methoxyphenyl]propan-1-amine
CID 117343381
2-[4-methoxy-3-(oxan-3-yloxy)phenyl]propan-1-amine
CID 117417571
[3-methoxy-4-(thian-4-yloxy)phenyl]methanol
CID 117389372
[4-methoxy-3-(thian-4-yloxy)phenyl]methanamine
CID 115005336
(1R)-1-(4-cyclopentyloxy-3-methoxyphenyl)ethanamine
CID 30119294

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-amine?
The IUPAC name of 2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-amine (CID 117451975) is 2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-amine.
What is the SMILES notation for 2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-amine?
The canonical SMILES for 2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-amine is COc1cc(C(C)CN)ccc1OC1CCSCC1.
What is the InChIKey of 2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-amine?
The InChIKey is ISNLUYGOOPGNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-11(10-16)12-3-4-14(15(9-12)17-2)18-13-5-7-19-8-6-13/h3-4,9,11,13H,5-8,10,16H2,1-2H3.
What are the key properties of 2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-amine?
2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-amine has a molecular weight of 281.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-amine is sourced from PubChem (CID 117451975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).