2-iodo-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C17H20INOS — CID 106259645

IUPAC2-iodo-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1ccccc1CCNC1CCCc2sc(I)cc21
InChIInChI=1S/C17H20INOS/c1-20-15-7-3-2-5-12(15)9-10-19-14-6-4-8-16-13(14)11-17(18)21-16/h2-3,5,7,11,14,19H,4,6,8-10H2,1H3
InChIKeyGBDGJQASEAMAGF-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.57
Rot. Bonds5

About 2-iodo-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-iodo-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 106259645) has the molecular formula C17H20INOS and a molecular weight of 413.32 g/mol. Its IUPAC name is 2-iodo-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID106259645
Molecular FormulaC17H20INOS
Molecular Weight413.32 g/mol
Exact Mass413.03
IUPAC Name2-iodo-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1ccccc1CCNC1CCCc2sc(I)cc21
InChIInChI=1S/C17H20INOS/c1-20-15-7-3-2-5-12(15)9-10-19-14-6-4-8-16-13(14)11-17(18)21-16/h2-3,5,7,11,14,19H,4,6,8-10H2,1H3
InChIKeyGBDGJQASEAMAGF-UHFFFAOYSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.57
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

2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686530
2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol
CID 114331527
2-iodo-N-[(2-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689733
N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 103775877
N-ethyl-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687105
N-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide
CID 82686031
N-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106899394
4-fluoro-N-[2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 103721632
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689981
N-[2-(2-methoxyphenyl)ethyl]thian-3-amine
CID 103885574
N-[[1-(dimethylamino)cyclohexyl]methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687214
N-(2,2-dicyclopropylethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690213

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 106259645) is 2-iodo-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is COc1ccccc1CCNC1CCCc2sc(I)cc21.
What is the InChIKey of 2-iodo-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is GBDGJQASEAMAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20INOS/c1-20-15-7-3-2-5-12(15)9-10-19-14-6-4-8-16-13(14)11-17(18)21-16/h2-3,5,7,11,14,19H,4,6,8-10H2,1H3.
What are the key properties of 2-iodo-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 413.32 g/mol, XLogP of 4.57, 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-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 106259645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).