1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol

C14H14BrCl2NO2S — CID 60744187

IUPAC1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol
SMILESOC(CNCc1ccc(Br)s1)COc1c(Cl)cccc1Cl
InChIInChI=1S/C14H14BrCl2NO2S/c15-13-5-4-10(21-13)7-18-6-9(19)8-20-14-11(16)2-1-3-12(14)17/h1-5,9,18-19H,6-8H2
InChIKeyCTOVBAINJKWAOC-UHFFFAOYSA-N
MW411.15 g/mol
LogP4.35
Rot. Bonds7

About 1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol

1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol (PubChem CID 60744187) has the molecular formula C14H14BrCl2NO2S and a molecular weight of 411.15 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol
PubChem CID60744187
Molecular FormulaC14H14BrCl2NO2S
Molecular Weight411.15 g/mol
Exact Mass408.93
IUPAC Name1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol
SMILESOC(CNCc1ccc(Br)s1)COc1c(Cl)cccc1Cl
InChIInChI=1S/C14H14BrCl2NO2S/c15-13-5-4-10(21-13)7-18-6-9(19)8-20-14-11(16)2-1-3-12(14)17/h1-5,9,18-19H,6-8H2
InChIKeyCTOVBAINJKWAOC-UHFFFAOYSA-N
XLogP4.35
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.15
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol (CID 60744187) is 1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol is OC(CNCc1ccc(Br)s1)COc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol?
The InChIKey is CTOVBAINJKWAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrCl2NO2S/c15-13-5-4-10(21-13)7-18-6-9(19)8-20-14-11(16)2-1-3-12(14)17/h1-5,9,18-19H,6-8H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol?
1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol has a molecular weight of 411.15 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol is sourced from PubChem (CID 60744187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).