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

C15H23NO2S — CID 117451966

IUPAC3-[3-methoxy-2-(thian-4-yloxy)phenyl]propan-1-amine
SMILESCOc1cccc(CCCN)c1OC1CCSCC1
InChIInChI=1S/C15H23NO2S/c1-17-14-6-2-4-12(5-3-9-16)15(14)18-13-7-10-19-11-8-13/h2,4,6,13H,3,5,7-11,16H2,1H3
InChIKeyZGDDKZJQDMHVGP-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.86
Rot. Bonds6

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

3-[3-methoxy-2-(thian-4-yloxy)phenyl]propan-1-amine (PubChem CID 117451966) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 3-[3-methoxy-2-(thian-4-yloxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-methoxy-2-(thian-4-yloxy)phenyl]propan-1-amine
PubChem CID117451966
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name3-[3-methoxy-2-(thian-4-yloxy)phenyl]propan-1-amine
SMILESCOc1cccc(CCCN)c1OC1CCSCC1
InChIInChI=1S/C15H23NO2S/c1-17-14-6-2-4-12(5-3-9-16)15(14)18-13-7-10-19-11-8-13/h2,4,6,13H,3,5,7-11,16H2,1H3
InChIKeyZGDDKZJQDMHVGP-UHFFFAOYSA-N
XLogP2.86
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid
CID 117453873
O-[2-(2-cyclobutyloxy-3-methoxyphenyl)ethyl]hydroxylamine
CID 117347185
(2-cyclopentyloxy-3-methoxyphenyl)methanamine
CID 43471488
1-[[3-methoxy-2-(thiolan-3-yloxy)phenyl]methyl]cyclopropan-1-amine
CID 117448469
3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117453883
[1-[3-methoxy-2-(thian-4-yloxy)phenyl]cyclobutyl]methanamine
CID 117492478
2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid
CID 117424669
1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one
CID 117420326
3-(2-cyclopropyloxyphenyl)propan-1-amine
CID 117282623
3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)propan-1-amine
CID 117483705
2-cyclopentyloxy-1-ethyl-3-methoxybenzene
CID 90711986
3-[2-methoxy-3-(oxan-3-yloxy)phenyl]propan-1-amine
CID 117417565

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-2-(thian-4-yloxy)phenyl]propan-1-amine?
The IUPAC name of 3-[3-methoxy-2-(thian-4-yloxy)phenyl]propan-1-amine (CID 117451966) is 3-[3-methoxy-2-(thian-4-yloxy)phenyl]propan-1-amine.
What is the SMILES notation for 3-[3-methoxy-2-(thian-4-yloxy)phenyl]propan-1-amine?
The canonical SMILES for 3-[3-methoxy-2-(thian-4-yloxy)phenyl]propan-1-amine is COc1cccc(CCCN)c1OC1CCSCC1.
What is the InChIKey of 3-[3-methoxy-2-(thian-4-yloxy)phenyl]propan-1-amine?
The InChIKey is ZGDDKZJQDMHVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-17-14-6-2-4-12(5-3-9-16)15(14)18-13-7-10-19-11-8-13/h2,4,6,13H,3,5,7-11,16H2,1H3.
What are the key properties of 3-[3-methoxy-2-(thian-4-yloxy)phenyl]propan-1-amine?
3-[3-methoxy-2-(thian-4-yloxy)phenyl]propan-1-amine has a molecular weight of 281.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-2-(thian-4-yloxy)phenyl]propan-1-amine is sourced from PubChem (CID 117451966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).