2-(1H-benzimidazol-4-yloxy)-N-(thiophen-2-ylmethyl)ethanamine;tetrahydrate

C14H23N3O5S — CID 142643859

IUPAC2-(1H-benzimidazol-4-yloxy)-N-(thiophen-2-ylmethyl)ethanamine;tetrahydrate
SMILESO.O.O.O.c1csc(CNCCOc2cccc3[nH]cnc23)c1
InChIInChI=1S/C14H15N3OS.4H2O/c1-4-12-14(17-10-16-12)13(5-1)18-7-6-15-9-11-3-2-8-19-11;;;;/h1-5,8,10,15H,6-7,9H2,(H,16,17);4*1H2
InChIKeyLOCHCKWTKORXEQ-UHFFFAOYSA-N
MW345.42 g/mol
LogP-0.51
Rot. Bonds6

About 2-(1H-benzimidazol-4-yloxy)-N-(thiophen-2-ylmethyl)ethanamine;tetrahydrate

2-(1H-benzimidazol-4-yloxy)-N-(thiophen-2-ylmethyl)ethanamine;tetrahydrate (PubChem CID 142643859) has the molecular formula C14H23N3O5S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-(1H-benzimidazol-4-yloxy)-N-(thiophen-2-ylmethyl)ethanamine;tetrahydrate.

Molecular Properties

Compound Name2-(1H-benzimidazol-4-yloxy)-N-(thiophen-2-ylmethyl)ethanamine;tetrahydrate
PubChem CID142643859
Molecular FormulaC14H23N3O5S
Molecular Weight345.42 g/mol
Exact Mass345.14
IUPAC Name2-(1H-benzimidazol-4-yloxy)-N-(thiophen-2-ylmethyl)ethanamine;tetrahydrate
SMILESO.O.O.O.c1csc(CNCCOc2cccc3[nH]cnc23)c1
InChIInChI=1S/C14H15N3OS.4H2O/c1-4-12-14(17-10-16-12)13(5-1)18-7-6-15-9-11-3-2-8-19-11;;;;/h1-5,8,10,15H,6-7,9H2,(H,16,17);4*1H2
InChIKeyLOCHCKWTKORXEQ-UHFFFAOYSA-N
XLogP-0.51
TPSA175.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 5-0.51
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 2-(1H-benzimidazol-4-yloxy)-N-(thiophen-2-ylmethyl)ethanamine;tetrahydrate?
The IUPAC name of 2-(1H-benzimidazol-4-yloxy)-N-(thiophen-2-ylmethyl)ethanamine;tetrahydrate (CID 142643859) is 2-(1H-benzimidazol-4-yloxy)-N-(thiophen-2-ylmethyl)ethanamine;tetrahydrate.
What is the SMILES notation for 2-(1H-benzimidazol-4-yloxy)-N-(thiophen-2-ylmethyl)ethanamine;tetrahydrate?
The canonical SMILES for 2-(1H-benzimidazol-4-yloxy)-N-(thiophen-2-ylmethyl)ethanamine;tetrahydrate is O.O.O.O.c1csc(CNCCOc2cccc3[nH]cnc23)c1.
What is the InChIKey of 2-(1H-benzimidazol-4-yloxy)-N-(thiophen-2-ylmethyl)ethanamine;tetrahydrate?
The InChIKey is LOCHCKWTKORXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS.4H2O/c1-4-12-14(17-10-16-12)13(5-1)18-7-6-15-9-11-3-2-8-19-11;;;;/h1-5,8,10,15H,6-7,9H2,(H,16,17);4*1H2.
What are the key properties of 2-(1H-benzimidazol-4-yloxy)-N-(thiophen-2-ylmethyl)ethanamine;tetrahydrate?
2-(1H-benzimidazol-4-yloxy)-N-(thiophen-2-ylmethyl)ethanamine;tetrahydrate has a molecular weight of 345.42 g/mol, XLogP of -0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-4-yloxy)-N-(thiophen-2-ylmethyl)ethanamine;tetrahydrate is sourced from PubChem (CID 142643859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).