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

C16H17BrINS — CID 82687055

IUPACN-[1-(3-bromophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sc(I)cc21)c1cccc(Br)c1
InChIInChI=1S/C16H17BrINS/c1-10(11-4-2-5-12(17)8-11)19-14-6-3-7-15-13(14)9-16(18)20-15/h2,4-5,8-10,14,19H,3,6-7H2,1H3
InChIKeyKIFCAZOWUCKPIF-UHFFFAOYSA-N
MW462.19 g/mol
LogP5.84
Rot. Bonds3

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

N-[1-(3-bromophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82687055) has the molecular formula C16H17BrINS and a molecular weight of 462.19 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82687055
Molecular FormulaC16H17BrINS
Molecular Weight462.19 g/mol
Exact Mass460.93
IUPAC NameN-[1-(3-bromophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sc(I)cc21)c1cccc(Br)c1
InChIInChI=1S/C16H17BrINS/c1-10(11-4-2-5-12(17)8-11)19-14-6-3-7-15-13(14)9-16(18)20-15/h2,4-5,8-10,14,19H,3,6-7H2,1H3
InChIKeyKIFCAZOWUCKPIF-UHFFFAOYSA-N
XLogP5.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.19
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82696628
2-iodo-N-[1-(4-methylsulfanylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687262
N-[(1R)-1-(furan-2-yl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82695600
N-[1-(2-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690093
N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82696534
2-iodo-N-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106209184
N-(1-cyclopropylpropan-2-yl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690638
5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 81382181
2-bromo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82696788
(2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol
CID 82689643
2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687127
N-[(1S)-1-(3-bromophenyl)ethyl]-4-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115418519

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82687055) is N-[1-(3-bromophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(NC1CCCc2sc(I)cc21)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is KIFCAZOWUCKPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrINS/c1-10(11-4-2-5-12(17)8-11)19-14-6-3-7-15-13(14)9-16(18)20-15/h2,4-5,8-10,14,19H,3,6-7H2,1H3.
What are the key properties of N-[1-(3-bromophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[1-(3-bromophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 462.19 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82687055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).