3-(3-butoxyphenyl)-2-thiophen-2-ylpropan-1-amine

C17H23NOS — CID 83975965

IUPAC3-(3-butoxyphenyl)-2-thiophen-2-ylpropan-1-amine
SMILESCCCCOc1cccc(CC(CN)c2cccs2)c1
InChIInChI=1S/C17H23NOS/c1-2-3-9-19-16-7-4-6-14(12-16)11-15(13-18)17-8-5-10-20-17/h4-8,10,12,15H,2-3,9,11,13,18H2,1H3
InChIKeyXBTHKZKZIXDRBK-UHFFFAOYSA-N
MW289.44 g/mol
LogP4.21
Rot. Bonds8

About 3-(3-butoxyphenyl)-2-thiophen-2-ylpropan-1-amine

3-(3-butoxyphenyl)-2-thiophen-2-ylpropan-1-amine (PubChem CID 83975965) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is 3-(3-butoxyphenyl)-2-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(3-butoxyphenyl)-2-thiophen-2-ylpropan-1-amine
PubChem CID83975965
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Name3-(3-butoxyphenyl)-2-thiophen-2-ylpropan-1-amine
SMILESCCCCOc1cccc(CC(CN)c2cccs2)c1
InChIInChI=1S/C17H23NOS/c1-2-3-9-19-16-7-4-6-14(12-16)11-15(13-18)17-8-5-10-20-17/h4-8,10,12,15H,2-3,9,11,13,18H2,1H3
InChIKeyXBTHKZKZIXDRBK-UHFFFAOYSA-N
XLogP4.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-butoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine
CID 83974462
(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991
3-(3-butoxyphenyl)-2-(2,5-difluorophenyl)propan-1-amine
CID 83975609
2-(3-methoxyphenyl)-3-(3-propoxyphenyl)propan-1-amine
CID 83972606
3-(3-methoxyphenoxy)-2-thiophen-2-ylpropan-1-amine
CID 112517172
2-(2-bromophenyl)-3-(3-propoxyphenyl)propan-1-amine
CID 112539075
2-(3-ethoxyphenyl)-3-(4-pentoxyphenyl)propan-1-amine
CID 83973282
2-(1,2-dimethylindol-3-yl)-3-(3-propoxyphenyl)propan-1-amine
CID 83976755
1-[3-(2-aminoethoxy)phenyl]heptan-3-ol
CID 71016113
3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 22688049
(2S)-2-thiophen-2-ylpentan-1-amine
CID 54559295
3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 22687888

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxyphenyl)-2-thiophen-2-ylpropan-1-amine?
The IUPAC name of 3-(3-butoxyphenyl)-2-thiophen-2-ylpropan-1-amine (CID 83975965) is 3-(3-butoxyphenyl)-2-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for 3-(3-butoxyphenyl)-2-thiophen-2-ylpropan-1-amine?
The canonical SMILES for 3-(3-butoxyphenyl)-2-thiophen-2-ylpropan-1-amine is CCCCOc1cccc(CC(CN)c2cccs2)c1.
What is the InChIKey of 3-(3-butoxyphenyl)-2-thiophen-2-ylpropan-1-amine?
The InChIKey is XBTHKZKZIXDRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-2-3-9-19-16-7-4-6-14(12-16)11-15(13-18)17-8-5-10-20-17/h4-8,10,12,15H,2-3,9,11,13,18H2,1H3.
What are the key properties of 3-(3-butoxyphenyl)-2-thiophen-2-ylpropan-1-amine?
3-(3-butoxyphenyl)-2-thiophen-2-ylpropan-1-amine has a molecular weight of 289.44 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxyphenyl)-2-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 83975965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).