2-[2-[[2-amino-1-(4-bromothiophen-2-yl)propyl]-methylamino]ethoxy]ethanol

C12H21BrN2O2S — CID 114243019

IUPAC2-[2-[[2-amino-1-(4-bromothiophen-2-yl)propyl]-methylamino]ethoxy]ethanol
SMILESCC(N)C(c1cc(Br)cs1)N(C)CCOCCO
InChIInChI=1S/C12H21BrN2O2S/c1-9(14)12(11-7-10(13)8-18-11)15(2)3-5-17-6-4-16/h7-9,12,16H,3-6,14H2,1-2H3
InChIKeyPGULPKXJRYCIPF-UHFFFAOYSA-N
MW337.28 g/mol
LogP1.84
Rot. Bonds8

About 2-[2-[[2-amino-1-(4-bromothiophen-2-yl)propyl]-methylamino]ethoxy]ethanol

2-[2-[[2-amino-1-(4-bromothiophen-2-yl)propyl]-methylamino]ethoxy]ethanol (PubChem CID 114243019) has the molecular formula C12H21BrN2O2S and a molecular weight of 337.28 g/mol. Its IUPAC name is 2-[2-[[2-amino-1-(4-bromothiophen-2-yl)propyl]-methylamino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[2-amino-1-(4-bromothiophen-2-yl)propyl]-methylamino]ethoxy]ethanol
PubChem CID114243019
Molecular FormulaC12H21BrN2O2S
Molecular Weight337.28 g/mol
Exact Mass336.05
IUPAC Name2-[2-[[2-amino-1-(4-bromothiophen-2-yl)propyl]-methylamino]ethoxy]ethanol
SMILESCC(N)C(c1cc(Br)cs1)N(C)CCOCCO
InChIInChI=1S/C12H21BrN2O2S/c1-9(14)12(11-7-10(13)8-18-11)15(2)3-5-17-6-4-16/h7-9,12,16H,3-6,14H2,1-2H3
InChIKeyPGULPKXJRYCIPF-UHFFFAOYSA-N
XLogP1.84
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[2-[[2-amino-1-(4-bromothiophen-2-yl)propyl]-methylamino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[2-amino-1-(4-bromothiophen-2-yl)propyl]-methylamino]ethoxy]ethanol (CID 114243019) is 2-[2-[[2-amino-1-(4-bromothiophen-2-yl)propyl]-methylamino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[2-amino-1-(4-bromothiophen-2-yl)propyl]-methylamino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[2-amino-1-(4-bromothiophen-2-yl)propyl]-methylamino]ethoxy]ethanol is CC(N)C(c1cc(Br)cs1)N(C)CCOCCO.
What is the InChIKey of 2-[2-[[2-amino-1-(4-bromothiophen-2-yl)propyl]-methylamino]ethoxy]ethanol?
The InChIKey is PGULPKXJRYCIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O2S/c1-9(14)12(11-7-10(13)8-18-11)15(2)3-5-17-6-4-16/h7-9,12,16H,3-6,14H2,1-2H3.
What are the key properties of 2-[2-[[2-amino-1-(4-bromothiophen-2-yl)propyl]-methylamino]ethoxy]ethanol?
2-[2-[[2-amino-1-(4-bromothiophen-2-yl)propyl]-methylamino]ethoxy]ethanol has a molecular weight of 337.28 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-amino-1-(4-bromothiophen-2-yl)propyl]-methylamino]ethoxy]ethanol is sourced from PubChem (CID 114243019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).