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

C11H12BrNOS — CID 9115210

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine
SMILESBrc1csc(CNCCc2ccco2)c1
InChIInChI=1S/C11H12BrNOS/c12-9-6-11(15-8-9)7-13-4-3-10-2-1-5-14-10/h1-2,5-6,8,13H,3-4,7H2
InChIKeyVGTNLJVAEHKSAH-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.44
Rot. Bonds5

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

N-[(4-bromothiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine (PubChem CID 9115210) has the molecular formula C11H12BrNOS and a molecular weight of 286.19 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine
PubChem CID9115210
Molecular FormulaC11H12BrNOS
Molecular Weight286.19 g/mol
Exact Mass284.98
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine
SMILESBrc1csc(CNCCc2ccco2)c1
InChIInChI=1S/C11H12BrNOS/c12-9-6-11(15-8-9)7-13-4-3-10-2-1-5-14-10/h1-2,5-6,8,13H,3-4,7H2
InChIKeyVGTNLJVAEHKSAH-UHFFFAOYSA-N
XLogP3.44
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine (CID 9115210) is N-[(4-bromothiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine is Brc1csc(CNCCc2ccco2)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine?
The InChIKey is VGTNLJVAEHKSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNOS/c12-9-6-11(15-8-9)7-13-4-3-10-2-1-5-14-10/h1-2,5-6,8,13H,3-4,7H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine has a molecular weight of 286.19 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine is sourced from PubChem (CID 9115210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).