N'-(5-bromothiophen-2-yl)-N-ethylethane-1,2-diamine

C8H13BrN2S — CID 115205563

IUPACN'-(5-bromothiophen-2-yl)-N-ethylethane-1,2-diamine
SMILESCCNCCNc1ccc(Br)s1
InChIInChI=1S/C8H13BrN2S/c1-2-10-5-6-11-8-4-3-7(9)12-8/h3-4,10-11H,2,5-6H2,1H3
InChIKeyJDPGORPJOJOZEK-UHFFFAOYSA-N
MW249.18 g/mol
LogP2.53
Rot. Bonds5

About N'-(5-bromothiophen-2-yl)-N-ethylethane-1,2-diamine

N'-(5-bromothiophen-2-yl)-N-ethylethane-1,2-diamine (PubChem CID 115205563) has the molecular formula C8H13BrN2S and a molecular weight of 249.18 g/mol. Its IUPAC name is N'-(5-bromothiophen-2-yl)-N-ethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(5-bromothiophen-2-yl)-N-ethylethane-1,2-diamine
PubChem CID115205563
Molecular FormulaC8H13BrN2S
Molecular Weight249.18 g/mol
Exact Mass248.00
IUPAC NameN'-(5-bromothiophen-2-yl)-N-ethylethane-1,2-diamine
SMILESCCNCCNc1ccc(Br)s1
InChIInChI=1S/C8H13BrN2S/c1-2-10-5-6-11-8-4-3-7(9)12-8/h3-4,10-11H,2,5-6H2,1H3
InChIKeyJDPGORPJOJOZEK-UHFFFAOYSA-N
XLogP2.53
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 52.53
H-Bond Donors ≤ 52
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'-(5-bromothiophen-2-yl)-N-ethylethane-1,2-diamine?
The IUPAC name of N'-(5-bromothiophen-2-yl)-N-ethylethane-1,2-diamine (CID 115205563) is N'-(5-bromothiophen-2-yl)-N-ethylethane-1,2-diamine.
What is the SMILES notation for N'-(5-bromothiophen-2-yl)-N-ethylethane-1,2-diamine?
The canonical SMILES for N'-(5-bromothiophen-2-yl)-N-ethylethane-1,2-diamine is CCNCCNc1ccc(Br)s1.
What is the InChIKey of N'-(5-bromothiophen-2-yl)-N-ethylethane-1,2-diamine?
The InChIKey is JDPGORPJOJOZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2S/c1-2-10-5-6-11-8-4-3-7(9)12-8/h3-4,10-11H,2,5-6H2,1H3.
What are the key properties of N'-(5-bromothiophen-2-yl)-N-ethylethane-1,2-diamine?
N'-(5-bromothiophen-2-yl)-N-ethylethane-1,2-diamine has a molecular weight of 249.18 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromothiophen-2-yl)-N-ethylethane-1,2-diamine is sourced from PubChem (CID 115205563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).