3-[(4-phenylthiophen-2-yl)methylamino]propan-1-ol

C14H17NOS — CID 54904244

IUPAC3-[(4-phenylthiophen-2-yl)methylamino]propan-1-ol
SMILESOCCCNCc1cc(-c2ccccc2)cs1
InChIInChI=1S/C14H17NOS/c16-8-4-7-15-10-14-9-13(11-17-14)12-5-2-1-3-6-12/h1-3,5-6,9,11,15-16H,4,7-8,10H2
InChIKeyFOKLHVUZKNNXPR-UHFFFAOYSA-N
MW247.36 g/mol
LogP2.89
Rot. Bonds6

About 3-[(4-phenylthiophen-2-yl)methylamino]propan-1-ol

3-[(4-phenylthiophen-2-yl)methylamino]propan-1-ol (PubChem CID 54904244) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 3-[(4-phenylthiophen-2-yl)methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(4-phenylthiophen-2-yl)methylamino]propan-1-ol
PubChem CID54904244
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name3-[(4-phenylthiophen-2-yl)methylamino]propan-1-ol
SMILESOCCCNCc1cc(-c2ccccc2)cs1
InChIInChI=1S/C14H17NOS/c16-8-4-7-15-10-14-9-13(11-17-14)12-5-2-1-3-6-12/h1-3,5-6,9,11,15-16H,4,7-8,10H2
InChIKeyFOKLHVUZKNNXPR-UHFFFAOYSA-N
XLogP2.89
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.89
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 3-[(4-phenylthiophen-2-yl)methylamino]propan-1-ol?
The IUPAC name of 3-[(4-phenylthiophen-2-yl)methylamino]propan-1-ol (CID 54904244) is 3-[(4-phenylthiophen-2-yl)methylamino]propan-1-ol.
What is the SMILES notation for 3-[(4-phenylthiophen-2-yl)methylamino]propan-1-ol?
The canonical SMILES for 3-[(4-phenylthiophen-2-yl)methylamino]propan-1-ol is OCCCNCc1cc(-c2ccccc2)cs1.
What is the InChIKey of 3-[(4-phenylthiophen-2-yl)methylamino]propan-1-ol?
The InChIKey is FOKLHVUZKNNXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c16-8-4-7-15-10-14-9-13(11-17-14)12-5-2-1-3-6-12/h1-3,5-6,9,11,15-16H,4,7-8,10H2.
What are the key properties of 3-[(4-phenylthiophen-2-yl)methylamino]propan-1-ol?
3-[(4-phenylthiophen-2-yl)methylamino]propan-1-ol has a molecular weight of 247.36 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenylthiophen-2-yl)methylamino]propan-1-ol is sourced from PubChem (CID 54904244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).