3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol

C14H22BrNOS — CID 82690364

IUPAC3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol
SMILESCCC(CCO)CNC1CCCc2sc(Br)cc21
InChIInChI=1S/C14H22BrNOS/c1-2-10(6-7-17)9-16-12-4-3-5-13-11(12)8-14(15)18-13/h8,10,12,16-17H,2-7,9H2,1H3
InChIKeyFJBORFLTKLAEGI-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.89
Rot. Bonds6

About 3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol

3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol (PubChem CID 82690364) has the molecular formula C14H22BrNOS and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol.

Molecular Properties

Compound Name3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol
PubChem CID82690364
Molecular FormulaC14H22BrNOS
Molecular Weight332.31 g/mol
Exact Mass331.06
IUPAC Name3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol
SMILESCCC(CCO)CNC1CCCc2sc(Br)cc21
InChIInChI=1S/C14H22BrNOS/c1-2-10(6-7-17)9-16-12-4-3-5-13-11(12)8-14(15)18-13/h8,10,12,16-17H,2-7,9H2,1H3
InChIKeyFJBORFLTKLAEGI-UHFFFAOYSA-N
XLogP3.89
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol?
The IUPAC name of 3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol (CID 82690364) is 3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol.
What is the SMILES notation for 3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol?
The canonical SMILES for 3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol is CCC(CCO)CNC1CCCc2sc(Br)cc21.
What is the InChIKey of 3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol?
The InChIKey is FJBORFLTKLAEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNOS/c1-2-10(6-7-17)9-16-12-4-3-5-13-11(12)8-14(15)18-13/h8,10,12,16-17H,2-7,9H2,1H3.
What are the key properties of 3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol?
3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol has a molecular weight of 332.31 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol is sourced from PubChem (CID 82690364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).