1-[1-[3-methoxy-2-(thian-4-yloxy)phenyl]cyclopropyl]ethanamine

C17H25NO2S — CID 117492526

IUPAC1-[1-[3-methoxy-2-(thian-4-yloxy)phenyl]cyclopropyl]ethanamine
SMILESCOc1cccc(C2(C(C)N)CC2)c1OC1CCSCC1
InChIInChI=1S/C17H25NO2S/c1-12(18)17(8-9-17)14-4-3-5-15(19-2)16(14)20-13-6-10-21-11-7-13/h3-5,12-13H,6-11,18H2,1-2H3
InChIKeyPCIZDCCGEPLWGY-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.35
Rot. Bonds5

About 1-[1-[3-methoxy-2-(thian-4-yloxy)phenyl]cyclopropyl]ethanamine

1-[1-[3-methoxy-2-(thian-4-yloxy)phenyl]cyclopropyl]ethanamine (PubChem CID 117492526) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-[1-[3-methoxy-2-(thian-4-yloxy)phenyl]cyclopropyl]ethanamine.

Molecular Properties

Compound Name1-[1-[3-methoxy-2-(thian-4-yloxy)phenyl]cyclopropyl]ethanamine
PubChem CID117492526
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name1-[1-[3-methoxy-2-(thian-4-yloxy)phenyl]cyclopropyl]ethanamine
SMILESCOc1cccc(C2(C(C)N)CC2)c1OC1CCSCC1
InChIInChI=1S/C17H25NO2S/c1-12(18)17(8-9-17)14-4-3-5-15(19-2)16(14)20-13-6-10-21-11-7-13/h3-5,12-13H,6-11,18H2,1-2H3
InChIKeyPCIZDCCGEPLWGY-UHFFFAOYSA-N
XLogP3.35
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]cyclopropyl]ethanamine
CID 117473681
[1-[3-methoxy-2-(thian-4-yloxy)phenyl]cyclobutyl]methanamine
CID 117492478
1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]cyclobutan-1-amine
CID 117448431
1-[1-(2-methoxy-3-piperidin-3-yloxyphenyl)cyclopropyl]ethanamine
CID 117469553
1-[1-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)cyclopropyl]ethanamine
CID 117417328
1-[1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclopropyl]ethanamine
CID 117347308
1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopropan-1-amine
CID 115005159
[1-(2-cyclobutyloxy-3-methoxyphenyl)cyclobutyl]methanamine
CID 117408015
[1-(2-cyclopropyloxy-3-methoxyphenyl)cyclopentyl]methanamine
CID 117407993
3-[3-methoxy-2-(thian-4-yloxy)phenyl]propan-1-amine
CID 117451966
3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal
CID 117475105
2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid
CID 117453873

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-methoxy-2-(thian-4-yloxy)phenyl]cyclopropyl]ethanamine?
The IUPAC name of 1-[1-[3-methoxy-2-(thian-4-yloxy)phenyl]cyclopropyl]ethanamine (CID 117492526) is 1-[1-[3-methoxy-2-(thian-4-yloxy)phenyl]cyclopropyl]ethanamine.
What is the SMILES notation for 1-[1-[3-methoxy-2-(thian-4-yloxy)phenyl]cyclopropyl]ethanamine?
The canonical SMILES for 1-[1-[3-methoxy-2-(thian-4-yloxy)phenyl]cyclopropyl]ethanamine is COc1cccc(C2(C(C)N)CC2)c1OC1CCSCC1.
What is the InChIKey of 1-[1-[3-methoxy-2-(thian-4-yloxy)phenyl]cyclopropyl]ethanamine?
The InChIKey is PCIZDCCGEPLWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-12(18)17(8-9-17)14-4-3-5-15(19-2)16(14)20-13-6-10-21-11-7-13/h3-5,12-13H,6-11,18H2,1-2H3.
What are the key properties of 1-[1-[3-methoxy-2-(thian-4-yloxy)phenyl]cyclopropyl]ethanamine?
1-[1-[3-methoxy-2-(thian-4-yloxy)phenyl]cyclopropyl]ethanamine has a molecular weight of 307.46 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-methoxy-2-(thian-4-yloxy)phenyl]cyclopropyl]ethanamine is sourced from PubChem (CID 117492526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).