2-iodo-N-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H18INOS — CID 82686767

IUPAC2-iodo-N-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOCc1cccc(NC2CCCc3sc(I)cc32)c1
InChIInChI=1S/C16H18INOS/c1-19-10-11-4-2-5-12(8-11)18-14-6-3-7-15-13(14)9-16(17)20-15/h2,4-5,8-9,14,18H,3,6-7,10H2,1H3
InChIKeyMFPMYXVMYYPFFE-UHFFFAOYSA-N
MW399.30 g/mol
LogP4.99
Rot. Bonds4

About 2-iodo-N-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-iodo-N-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82686767) has the molecular formula C16H18INOS and a molecular weight of 399.30 g/mol. Its IUPAC name is 2-iodo-N-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82686767
Molecular FormulaC16H18INOS
Molecular Weight399.30 g/mol
Exact Mass399.02
IUPAC Name2-iodo-N-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOCc1cccc(NC2CCCc3sc(I)cc32)c1
InChIInChI=1S/C16H18INOS/c1-19-10-11-4-2-5-12(8-11)18-14-6-3-7-15-13(14)9-16(17)20-15/h2,4-5,8-9,14,18H,3,6-7,10H2,1H3
InChIKeyMFPMYXVMYYPFFE-UHFFFAOYSA-N
XLogP4.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 54.99
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-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841936
2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686752
[3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]urea
CID 82012746
2-iodo-N-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690069
N-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687230
N-[3-(methoxymethyl)phenyl]-2,3-dihydro-1H-inden-1-amine
CID 43672235
2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686530
4-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzamide
CID 82687025
5-fluoro-N-[3-(methoxymethyl)phenyl]-2,3-dihydro-1H-inden-1-amine
CID 115918170
N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2-methoxypyridin-3-amine
CID 82690370
N-ethyl-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687105
2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687029

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82686767) is 2-iodo-N-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is COCc1cccc(NC2CCCc3sc(I)cc32)c1.
What is the InChIKey of 2-iodo-N-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is MFPMYXVMYYPFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INOS/c1-19-10-11-4-2-5-12(8-11)18-14-6-3-7-15-13(14)9-16(17)20-15/h2,4-5,8-9,14,18H,3,6-7,10H2,1H3.
What are the key properties of 2-iodo-N-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 399.30 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82686767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).