N-[(3-bromothiophen-2-yl)-(4-iodophenyl)methyl]ethanamine

C13H13BrINS — CID 80535832

IUPACN-[(3-bromothiophen-2-yl)-(4-iodophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(I)cc1)c1sccc1Br
InChIInChI=1S/C13H13BrINS/c1-2-16-12(13-11(14)7-8-17-13)9-3-5-10(15)6-4-9/h3-8,12,16H,2H2,1H3
InChIKeyCRRMDTPPYKTLAB-UHFFFAOYSA-N
MW422.13 g/mol
LogP4.81
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)-(4-iodophenyl)methyl]ethanamine

N-[(3-bromothiophen-2-yl)-(4-iodophenyl)methyl]ethanamine (PubChem CID 80535832) has the molecular formula C13H13BrINS and a molecular weight of 422.13 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)-(4-iodophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)-(4-iodophenyl)methyl]ethanamine
PubChem CID80535832
Molecular FormulaC13H13BrINS
Molecular Weight422.13 g/mol
Exact Mass420.90
IUPAC NameN-[(3-bromothiophen-2-yl)-(4-iodophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(I)cc1)c1sccc1Br
InChIInChI=1S/C13H13BrINS/c1-2-16-12(13-11(14)7-8-17-13)9-3-5-10(15)6-4-9/h3-8,12,16H,2H2,1H3
InChIKeyCRRMDTPPYKTLAB-UHFFFAOYSA-N
XLogP4.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.13
LogP ≤ 54.81
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-[(3-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]ethanamine
CID 63798446
N-[(3-bromo-4-methylphenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 81472376
N-[(3-bromothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 79746478
N-[(3-bromothiophen-2-yl)-thieno[3,2-b]pyridin-6-ylmethyl]ethanamine
CID 81143315
N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 106944924
1-(3-bromothiophen-2-yl)-N-ethylprop-2-yn-1-amine
CID 104995685
N-[(3-bromothiophen-2-yl)-(2,3-dimethylphenyl)methyl]ethanamine
CID 80535905
N-[(4-bromo-2-methylphenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 80535141
N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 79991980
N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine
CID 106944919
N-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine
CID 81473949
N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80536090

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)-(4-iodophenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromothiophen-2-yl)-(4-iodophenyl)methyl]ethanamine (CID 80535832) is N-[(3-bromothiophen-2-yl)-(4-iodophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)-(4-iodophenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)-(4-iodophenyl)methyl]ethanamine is CCNC(c1ccc(I)cc1)c1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)-(4-iodophenyl)methyl]ethanamine?
The InChIKey is CRRMDTPPYKTLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrINS/c1-2-16-12(13-11(14)7-8-17-13)9-3-5-10(15)6-4-9/h3-8,12,16H,2H2,1H3.
What are the key properties of N-[(3-bromothiophen-2-yl)-(4-iodophenyl)methyl]ethanamine?
N-[(3-bromothiophen-2-yl)-(4-iodophenyl)methyl]ethanamine has a molecular weight of 422.13 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)-(4-iodophenyl)methyl]ethanamine is sourced from PubChem (CID 80535832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).