N-[2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethyl]propan-1-amine

C15H17BrINS — CID 115840948

IUPACN-[2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Br)s1)c1cccc(I)c1
InChIInChI=1S/C15H17BrINS/c1-2-8-18-14(10-13-6-7-15(16)19-13)11-4-3-5-12(17)9-11/h3-7,9,14,18H,2,8,10H2,1H3
InChIKeyFCBCLDKLQUFEKI-UHFFFAOYSA-N
MW450.18 g/mol
LogP5.40
Rot. Bonds6

About N-[2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethyl]propan-1-amine

N-[2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethyl]propan-1-amine (PubChem CID 115840948) has the molecular formula C15H17BrINS and a molecular weight of 450.18 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethyl]propan-1-amine
PubChem CID115840948
Molecular FormulaC15H17BrINS
Molecular Weight450.18 g/mol
Exact Mass448.93
IUPAC NameN-[2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Br)s1)c1cccc(I)c1
InChIInChI=1S/C15H17BrINS/c1-2-8-18-14(10-13-6-7-15(16)19-13)11-4-3-5-12(17)9-11/h3-7,9,14,18H,2,8,10H2,1H3
InChIKeyFCBCLDKLQUFEKI-UHFFFAOYSA-N
XLogP5.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.18
LogP ≤ 55.40
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

N-[2-(5-bromothiophen-2-yl)-1-(3-methoxyphenyl)ethyl]propan-1-amine
CID 62605864
N-[2-(5-bromothiophen-2-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)ethyl]propan-1-amine
CID 115841189
N-[2-(5-bromothiophen-2-yl)-1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 79522487
N-[1-(3-bromo-5-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine
CID 66425252
N-[2-(5-bromothiophen-2-yl)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 62605837
N-[2-(5-bromothiophen-2-yl)-1-(2,3-dimethylphenyl)ethyl]propan-1-amine
CID 115840802
N-[2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine
CID 105015509
N-[2-(4-fluoro-2-methylphenyl)-1-(3-iodophenyl)ethyl]propan-1-amine
CID 105051020
N-[2-(5-bromothiophen-2-yl)-1-(2,4-dibromophenyl)ethyl]propan-1-amine
CID 107945453
N-[2-(3,4-dichlorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine
CID 63528164
N-[1-(5-bromothiophen-3-yl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
CID 105136104
N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine
CID 115840822

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethyl]propan-1-amine (CID 115840948) is N-[2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Br)s1)c1cccc(I)c1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethyl]propan-1-amine?
The InChIKey is FCBCLDKLQUFEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrINS/c1-2-8-18-14(10-13-6-7-15(16)19-13)11-4-3-5-12(17)9-11/h3-7,9,14,18H,2,8,10H2,1H3.
What are the key properties of N-[2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethyl]propan-1-amine?
N-[2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethyl]propan-1-amine has a molecular weight of 450.18 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 115840948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).