(1S,2R)-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(4-phenylbutylamino)propan-1-ol

C21H27NOS — CID 76971717

IUPAC(1S,2R)-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(4-phenylbutylamino)propan-1-ol
SMILESC[C@@H](NCCCCc1ccccc1)[C@@H](O)c1ccc2c(c1)CCS2
InChIInChI=1S/C21H27NOS/c1-16(22-13-6-5-9-17-7-3-2-4-8-17)21(23)19-10-11-20-18(15-19)12-14-24-20/h2-4,7-8,10-11,15-16,21-23H,5-6,9,12-14H2,1H3/t16-,21-/m1/s1
InChIKeyFJLRGFADCXTJNV-IIBYNOLFSA-N
MW341.52 g/mol
LogP4.37
Rot. Bonds8

About (1S,2R)-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(4-phenylbutylamino)propan-1-ol

(1S,2R)-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(4-phenylbutylamino)propan-1-ol (PubChem CID 76971717) has the molecular formula C21H27NOS and a molecular weight of 341.52 g/mol. Its IUPAC name is (1S,2R)-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(4-phenylbutylamino)propan-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(4-phenylbutylamino)propan-1-ol
PubChem CID76971717
Molecular FormulaC21H27NOS
Molecular Weight341.52 g/mol
Exact Mass341.18
IUPAC Name(1S,2R)-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(4-phenylbutylamino)propan-1-ol
SMILESC[C@@H](NCCCCc1ccccc1)[C@@H](O)c1ccc2c(c1)CCS2
InChIInChI=1S/C21H27NOS/c1-16(22-13-6-5-9-17-7-3-2-4-8-17)21(23)19-10-11-20-18(15-19)12-14-24-20/h2-4,7-8,10-11,15-16,21-23H,5-6,9,12-14H2,1H3/t16-,21-/m1/s1
InChIKeyFJLRGFADCXTJNV-IIBYNOLFSA-N
XLogP4.37
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1S,2R)-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(4-phenylbutylamino)propan-1-ol?
The IUPAC name of (1S,2R)-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(4-phenylbutylamino)propan-1-ol (CID 76971717) is (1S,2R)-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(4-phenylbutylamino)propan-1-ol.
What is the SMILES notation for (1S,2R)-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(4-phenylbutylamino)propan-1-ol?
The canonical SMILES for (1S,2R)-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(4-phenylbutylamino)propan-1-ol is C[C@@H](NCCCCc1ccccc1)[C@@H](O)c1ccc2c(c1)CCS2.
What is the InChIKey of (1S,2R)-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(4-phenylbutylamino)propan-1-ol?
The InChIKey is FJLRGFADCXTJNV-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H27NOS/c1-16(22-13-6-5-9-17-7-3-2-4-8-17)21(23)19-10-11-20-18(15-19)12-14-24-20/h2-4,7-8,10-11,15-16,21-23H,5-6,9,12-14H2,1H3/t16-,21-/m1/s1.
What are the key properties of (1S,2R)-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(4-phenylbutylamino)propan-1-ol?
(1S,2R)-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(4-phenylbutylamino)propan-1-ol has a molecular weight of 341.52 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(4-phenylbutylamino)propan-1-ol is sourced from PubChem (CID 76971717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).