N-[(3-bromothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine

C11H19BrN2OS — CID 103080825

IUPACN-[(3-bromothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
SMILESCN(C)CCOCCNCc1sccc1Br
InChIInChI=1S/C11H19BrN2OS/c1-14(2)5-7-15-6-4-13-9-11-10(12)3-8-16-11/h3,8,13H,4-7,9H2,1-2H3
InChIKeySJBXNGUHCXMCAR-UHFFFAOYSA-N
MW307.26 g/mol
LogP2.18
Rot. Bonds8

About N-[(3-bromothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine

N-[(3-bromothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine (PubChem CID 103080825) has the molecular formula C11H19BrN2OS and a molecular weight of 307.26 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
PubChem CID103080825
Molecular FormulaC11H19BrN2OS
Molecular Weight307.26 g/mol
Exact Mass306.04
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
SMILESCN(C)CCOCCNCc1sccc1Br
InChIInChI=1S/C11H19BrN2OS/c1-14(2)5-7-15-6-4-13-9-11-10(12)3-8-16-11/h3,8,13H,4-7,9H2,1-2H3
InChIKeySJBXNGUHCXMCAR-UHFFFAOYSA-N
XLogP2.18
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-bromothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine (CID 103080825) is N-[(3-bromothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine is CN(C)CCOCCNCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine?
The InChIKey is SJBXNGUHCXMCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2OS/c1-14(2)5-7-15-6-4-13-9-11-10(12)3-8-16-11/h3,8,13H,4-7,9H2,1-2H3.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine?
N-[(3-bromothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine has a molecular weight of 307.26 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine is sourced from PubChem (CID 103080825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).