1-(5-bromothiophen-2-yl)-1-(4-iodophenoxy)butan-2-amine

C14H15BrINOS — CID 63461575

IUPAC1-(5-bromothiophen-2-yl)-1-(4-iodophenoxy)butan-2-amine
SMILESCCC(N)C(Oc1ccc(I)cc1)c1ccc(Br)s1
InChIInChI=1S/C14H15BrINOS/c1-2-11(17)14(12-7-8-13(15)19-12)18-10-5-3-9(16)4-6-10/h3-8,11,14H,2,17H2,1H3
InChIKeyHUEQUEHWDYAYRI-UHFFFAOYSA-N
MW452.16 g/mol
LogP4.97
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)-1-(4-iodophenoxy)butan-2-amine

1-(5-bromothiophen-2-yl)-1-(4-iodophenoxy)butan-2-amine (PubChem CID 63461575) has the molecular formula C14H15BrINOS and a molecular weight of 452.16 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-1-(4-iodophenoxy)butan-2-amine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-1-(4-iodophenoxy)butan-2-amine
PubChem CID63461575
Molecular FormulaC14H15BrINOS
Molecular Weight452.16 g/mol
Exact Mass450.91
IUPAC Name1-(5-bromothiophen-2-yl)-1-(4-iodophenoxy)butan-2-amine
SMILESCCC(N)C(Oc1ccc(I)cc1)c1ccc(Br)s1
InChIInChI=1S/C14H15BrINOS/c1-2-11(17)14(12-7-8-13(15)19-12)18-10-5-3-9(16)4-6-10/h3-8,11,14H,2,17H2,1H3
InChIKeyHUEQUEHWDYAYRI-UHFFFAOYSA-N
XLogP4.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.16
LogP ≤ 54.97
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

1-(5-bromothiophen-2-yl)-1-(4-propylphenoxy)butan-2-amine
CID 63461783
1-(5-bromothiophen-2-yl)-1-(4-chloro-3-methylphenoxy)butan-2-amine
CID 63460438
1-(4-bromo-2-methylphenoxy)-1-(5-bromothiophen-2-yl)butan-2-amine
CID 63461975
1-(5-bromothiophen-2-yl)-1-(1,1,1-trifluoropropan-2-yloxy)butan-2-amine
CID 66276064
1-(5-bromothiophen-2-yl)-1-octoxybutan-2-amine
CID 63461387
1-(5-bromothiophen-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine
CID 82788546
1-(4-iodophenoxy)propan-1-amine;hydrochloride
CID 70072246
(1S)-1-(5-bromothiophen-2-yl)-2-methylbutan-1-amine;hydrochloride
CID 171222535
1-(5-bromothiophen-2-yl)-1-N-[2-(dimethylamino)ethyl]-1-N-methylbutane-1,2-diamine
CID 63694426
1-(4-bromo-3-methylphenoxy)-1-thiophen-2-ylbutan-2-amine
CID 83134104
1-(5-bromothiophen-2-yl)-1-(3-chloro-4-fluorophenoxy)propan-2-amine
CID 63880196
1-(5-bromothiophen-2-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
CID 63538261

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-1-(4-iodophenoxy)butan-2-amine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-1-(4-iodophenoxy)butan-2-amine (CID 63461575) is 1-(5-bromothiophen-2-yl)-1-(4-iodophenoxy)butan-2-amine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-1-(4-iodophenoxy)butan-2-amine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-1-(4-iodophenoxy)butan-2-amine is CCC(N)C(Oc1ccc(I)cc1)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-1-(4-iodophenoxy)butan-2-amine?
The InChIKey is HUEQUEHWDYAYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrINOS/c1-2-11(17)14(12-7-8-13(15)19-12)18-10-5-3-9(16)4-6-10/h3-8,11,14H,2,17H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-1-(4-iodophenoxy)butan-2-amine?
1-(5-bromothiophen-2-yl)-1-(4-iodophenoxy)butan-2-amine has a molecular weight of 452.16 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-1-(4-iodophenoxy)butan-2-amine is sourced from PubChem (CID 63461575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).