2-iodo-N-(2-methyl-3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C17H27IN2S — CID 82012145

IUPAC2-iodo-N-(2-methyl-3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(CNC1CCCc2sc(I)cc21)CN1CCCCC1
InChIInChI=1S/C17H27IN2S/c1-13(12-20-8-3-2-4-9-20)11-19-15-6-5-7-16-14(15)10-17(18)21-16/h10,13,15,19H,2-9,11-12H2,1H3
InChIKeyJMPDXMFFCSTKNQ-UHFFFAOYSA-N
MW418.39 g/mol
LogP4.44
Rot. Bonds5

About 2-iodo-N-(2-methyl-3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-iodo-N-(2-methyl-3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82012145) has the molecular formula C17H27IN2S and a molecular weight of 418.39 g/mol. Its IUPAC name is 2-iodo-N-(2-methyl-3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-(2-methyl-3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82012145
Molecular FormulaC17H27IN2S
Molecular Weight418.39 g/mol
Exact Mass418.09
IUPAC Name2-iodo-N-(2-methyl-3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(CNC1CCCc2sc(I)cc21)CN1CCCCC1
InChIInChI=1S/C17H27IN2S/c1-13(12-20-8-3-2-4-9-20)11-19-15-6-5-7-16-14(15)10-17(18)21-16/h10,13,15,19H,2-9,11-12H2,1H3
InChIKeyJMPDXMFFCSTKNQ-UHFFFAOYSA-N
XLogP4.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dicyclopropylethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690213
N-ethyl-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687105
2-iodo-N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687483
2-iodo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114168997
N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82696534
2-iodo-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011358
2-iodo-N-(4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686173
2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686530
tert-butyl N-[1-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate
CID 107247424
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1H-inden-1-amine
CID 62994581
N-(1-cyclopropylpropan-2-yl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690638
1-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1H-indene-1,5-diamine
CID 79740768

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(2-methyl-3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-(2-methyl-3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82012145) is 2-iodo-N-(2-methyl-3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-(2-methyl-3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-(2-methyl-3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(CNC1CCCc2sc(I)cc21)CN1CCCCC1.
What is the InChIKey of 2-iodo-N-(2-methyl-3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is JMPDXMFFCSTKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27IN2S/c1-13(12-20-8-3-2-4-9-20)11-19-15-6-5-7-16-14(15)10-17(18)21-16/h10,13,15,19H,2-9,11-12H2,1H3.
What are the key properties of 2-iodo-N-(2-methyl-3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-(2-methyl-3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 418.39 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(2-methyl-3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82012145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).