1-butoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol

C15H25NO2S — CID 107262780

IUPAC1-butoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol
SMILESCCCCOCC(O)CNC1CCCc2sccc21
InChIInChI=1S/C15H25NO2S/c1-2-3-8-18-11-12(17)10-16-14-5-4-6-15-13(14)7-9-19-15/h7,9,12,14,16-17H,2-6,8,10-11H2,1H3
InChIKeyCHEDHMQGLPGTFN-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.89
Rot. Bonds8

About 1-butoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol

1-butoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol (PubChem CID 107262780) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is 1-butoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol
PubChem CID107262780
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name1-butoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol
SMILESCCCCOCC(O)CNC1CCCc2sccc21
InChIInChI=1S/C15H25NO2S/c1-2-3-8-18-11-12(17)10-16-14-5-4-6-15-13(14)7-9-19-15/h7,9,12,14,16-17H,2-6,8,10-11H2,1H3
InChIKeyCHEDHMQGLPGTFN-UHFFFAOYSA-N
XLogP2.89
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol?
The IUPAC name of 1-butoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol (CID 107262780) is 1-butoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol.
What is the SMILES notation for 1-butoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol?
The canonical SMILES for 1-butoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol is CCCCOCC(O)CNC1CCCc2sccc21.
What is the InChIKey of 1-butoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol?
The InChIKey is CHEDHMQGLPGTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-2-3-8-18-11-12(17)10-16-14-5-4-6-15-13(14)7-9-19-15/h7,9,12,14,16-17H,2-6,8,10-11H2,1H3.
What are the key properties of 1-butoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol?
1-butoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol has a molecular weight of 283.44 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol is sourced from PubChem (CID 107262780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).