2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol

C15H24INOS — CID 106250834

IUPAC2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNC1CCCc2sc(I)cc21
InChIInChI=1S/C15H24INOS/c1-3-15(4-2,10-18)9-17-12-6-5-7-13-11(12)8-14(16)19-13/h8,12,17-18H,3-7,9-10H2,1-2H3
InChIKeyMVBLOBFISYJVMG-UHFFFAOYSA-N
MW393.33 g/mol
LogP4.12
Rot. Bonds6

About 2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol

2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol (PubChem CID 106250834) has the molecular formula C15H24INOS and a molecular weight of 393.33 g/mol. Its IUPAC name is 2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol
PubChem CID106250834
Molecular FormulaC15H24INOS
Molecular Weight393.33 g/mol
Exact Mass393.06
IUPAC Name2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNC1CCCc2sc(I)cc21
InChIInChI=1S/C15H24INOS/c1-3-15(4-2,10-18)9-17-12-6-5-7-13-11(12)8-14(16)19-13/h8,12,17-18H,3-7,9-10H2,1-2H3
InChIKeyMVBLOBFISYJVMG-UHFFFAOYSA-N
XLogP4.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol with MolForge

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Related Compounds

N-ethyl-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687105
2-ethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]butan-1-ol
CID 81419452
(2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol
CID 82689643
2-iodo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114168997
N-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106899394
N',N'-diethyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethane-1,2-diamine
CID 82687027
2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686530
N-ethyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide
CID 107627206
N-(2,2-dicyclopropylethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690213
N-cyclopropyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetamide
CID 82686761
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol
CID 82689789
2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol
CID 114331527

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol?
The IUPAC name of 2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol (CID 106250834) is 2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol is CCC(CC)(CO)CNC1CCCc2sc(I)cc21.
What is the InChIKey of 2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol?
The InChIKey is MVBLOBFISYJVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24INOS/c1-3-15(4-2,10-18)9-17-12-6-5-7-13-11(12)8-14(16)19-13/h8,12,17-18H,3-7,9-10H2,1-2H3.
What are the key properties of 2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol?
2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol has a molecular weight of 393.33 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol is sourced from PubChem (CID 106250834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).