2-[[2-(4-aminobutoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol

C17H23BrN2O2S — CID 23647957

IUPAC2-[[2-(4-aminobutoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol
SMILESNCCCCOc1ccccc1CNCC(O)c1cc(Br)cs1
InChIInChI=1S/C17H23BrN2O2S/c18-14-9-17(23-12-14)15(21)11-20-10-13-5-1-2-6-16(13)22-8-4-3-7-19/h1-2,5-6,9,12,15,20-21H,3-4,7-8,10-11,19H2
InChIKeyCXISKZTXKGURIN-UHFFFAOYSA-N
MW399.35 g/mol
LogP3.45
Rot. Bonds10

About 2-[[2-(4-aminobutoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol

2-[[2-(4-aminobutoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol (PubChem CID 23647957) has the molecular formula C17H23BrN2O2S and a molecular weight of 399.35 g/mol. Its IUPAC name is 2-[[2-(4-aminobutoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol.

Molecular Properties

Compound Name2-[[2-(4-aminobutoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol
PubChem CID23647957
Molecular FormulaC17H23BrN2O2S
Molecular Weight399.35 g/mol
Exact Mass398.07
IUPAC Name2-[[2-(4-aminobutoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol
SMILESNCCCCOc1ccccc1CNCC(O)c1cc(Br)cs1
InChIInChI=1S/C17H23BrN2O2S/c18-14-9-17(23-12-14)15(21)11-20-10-13-5-1-2-6-16(13)22-8-4-3-7-19/h1-2,5-6,9,12,15,20-21H,3-4,7-8,10-11,19H2
InChIKeyCXISKZTXKGURIN-UHFFFAOYSA-N
XLogP3.45
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 53.45
H-Bond Donors ≤ 53
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-(4-aminobutoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol?
The IUPAC name of 2-[[2-(4-aminobutoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol (CID 23647957) is 2-[[2-(4-aminobutoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol.
What is the SMILES notation for 2-[[2-(4-aminobutoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol?
The canonical SMILES for 2-[[2-(4-aminobutoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol is NCCCCOc1ccccc1CNCC(O)c1cc(Br)cs1.
What is the InChIKey of 2-[[2-(4-aminobutoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol?
The InChIKey is CXISKZTXKGURIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O2S/c18-14-9-17(23-12-14)15(21)11-20-10-13-5-1-2-6-16(13)22-8-4-3-7-19/h1-2,5-6,9,12,15,20-21H,3-4,7-8,10-11,19H2.
What are the key properties of 2-[[2-(4-aminobutoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol?
2-[[2-(4-aminobutoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol has a molecular weight of 399.35 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-aminobutoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol is sourced from PubChem (CID 23647957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).