3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol

C16H20ClNOS — CID 102848299

IUPAC3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol
SMILESOCCCN(Cc1sc2ccccc2c1Cl)C1CCC1
InChIInChI=1S/C16H20ClNOS/c17-16-13-7-1-2-8-14(13)20-15(16)11-18(9-4-10-19)12-5-3-6-12/h1-2,7-8,12,19H,3-6,9-11H2
InChIKeyIKGKPNJADKRURI-UHFFFAOYSA-N
MW309.86 g/mol
LogP4.29
Rot. Bonds6

About 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol

3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol (PubChem CID 102848299) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol
PubChem CID102848299
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol
SMILESOCCCN(Cc1sc2ccccc2c1Cl)C1CCC1
InChIInChI=1S/C16H20ClNOS/c17-16-13-7-1-2-8-14(13)20-15(16)11-18(9-4-10-19)12-5-3-6-12/h1-2,7-8,12,19H,3-6,9-11H2
InChIKeyIKGKPNJADKRURI-UHFFFAOYSA-N
XLogP4.29
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol?
The IUPAC name of 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol (CID 102848299) is 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol.
What is the SMILES notation for 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol?
The canonical SMILES for 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol is OCCCN(Cc1sc2ccccc2c1Cl)C1CCC1.
What is the InChIKey of 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol?
The InChIKey is IKGKPNJADKRURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c17-16-13-7-1-2-8-14(13)20-15(16)11-18(9-4-10-19)12-5-3-6-12/h1-2,7-8,12,19H,3-6,9-11H2.
What are the key properties of 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol?
3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol has a molecular weight of 309.86 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol is sourced from PubChem (CID 102848299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).