N-[1-(4-bromothiophen-2-yl)ethyl]-5-iodo-2-methylaniline

C13H13BrINS — CID 114257070

IUPACN-[1-(4-bromothiophen-2-yl)ethyl]-5-iodo-2-methylaniline
SMILESCc1ccc(I)cc1NC(C)c1cc(Br)cs1
InChIInChI=1S/C13H13BrINS/c1-8-3-4-11(15)6-12(8)16-9(2)13-5-10(14)7-17-13/h3-7,9,16H,1-2H3
InChIKeyJHEIQKDEUVFNLH-UHFFFAOYSA-N
MW422.13 g/mol
LogP5.60
Rot. Bonds3

About N-[1-(4-bromothiophen-2-yl)ethyl]-5-iodo-2-methylaniline

N-[1-(4-bromothiophen-2-yl)ethyl]-5-iodo-2-methylaniline (PubChem CID 114257070) has the molecular formula C13H13BrINS and a molecular weight of 422.13 g/mol. Its IUPAC name is N-[1-(4-bromothiophen-2-yl)ethyl]-5-iodo-2-methylaniline.

Molecular Properties

Compound NameN-[1-(4-bromothiophen-2-yl)ethyl]-5-iodo-2-methylaniline
PubChem CID114257070
Molecular FormulaC13H13BrINS
Molecular Weight422.13 g/mol
Exact Mass420.90
IUPAC NameN-[1-(4-bromothiophen-2-yl)ethyl]-5-iodo-2-methylaniline
SMILESCc1ccc(I)cc1NC(C)c1cc(Br)cs1
InChIInChI=1S/C13H13BrINS/c1-8-3-4-11(15)6-12(8)16-9(2)13-5-10(14)7-17-13/h3-7,9,16H,1-2H3
InChIKeyJHEIQKDEUVFNLH-UHFFFAOYSA-N
XLogP5.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.13
LogP ≤ 55.60
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

4-bromo-N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-dimethylaniline
CID 107354261
N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline
CID 107354369
N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-difluoro-3-methylaniline
CID 107354512
5-bromo-2-methyl-N-(1-thiophen-2-ylethyl)aniline
CID 43729607
N-[1-(4-bromothiophen-2-yl)ethyl]-2-methylsulfanylaniline
CID 107354018
(1S)-1-(4-bromothiophen-2-yl)-N-methylethanamine
CID 95366093
N-[1-(4-bromothiophen-2-yl)ethyl]-2-tert-butylaniline
CID 107354017
N-[2-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]methanesulfonamide
CID 107354221
4-bromo-N-[1-(4-bromothiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 107354244
5-iodo-2-methyl-N-[1-(3-methylphenyl)ethyl]aniline
CID 114257190
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-5-iodo-2-methylaniline
CID 114256989
N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloropyridin-3-amine
CID 107354051

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-5-iodo-2-methylaniline?
The IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-5-iodo-2-methylaniline (CID 114257070) is N-[1-(4-bromothiophen-2-yl)ethyl]-5-iodo-2-methylaniline.
What is the SMILES notation for N-[1-(4-bromothiophen-2-yl)ethyl]-5-iodo-2-methylaniline?
The canonical SMILES for N-[1-(4-bromothiophen-2-yl)ethyl]-5-iodo-2-methylaniline is Cc1ccc(I)cc1NC(C)c1cc(Br)cs1.
What is the InChIKey of N-[1-(4-bromothiophen-2-yl)ethyl]-5-iodo-2-methylaniline?
The InChIKey is JHEIQKDEUVFNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrINS/c1-8-3-4-11(15)6-12(8)16-9(2)13-5-10(14)7-17-13/h3-7,9,16H,1-2H3.
What are the key properties of N-[1-(4-bromothiophen-2-yl)ethyl]-5-iodo-2-methylaniline?
N-[1-(4-bromothiophen-2-yl)ethyl]-5-iodo-2-methylaniline has a molecular weight of 422.13 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromothiophen-2-yl)ethyl]-5-iodo-2-methylaniline is sourced from PubChem (CID 114257070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).