[4-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-6,6-dimethylmorpholin-2-yl]methanol

C13H21BrN2O2S — CID 114776410

IUPAC[4-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-6,6-dimethylmorpholin-2-yl]methanol
SMILESCC1(C)CN(C(CN)c2cc(Br)cs2)CC(CO)O1
InChIInChI=1S/C13H21BrN2O2S/c1-13(2)8-16(5-10(6-17)18-13)11(4-15)12-3-9(14)7-19-12/h3,7,10-11,17H,4-6,8,15H2,1-2H3
InChIKeyDSMZKGSXRLBEOA-UHFFFAOYSA-N
MW349.29 g/mol
LogP1.98
Rot. Bonds4

About [4-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-6,6-dimethylmorpholin-2-yl]methanol

[4-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-6,6-dimethylmorpholin-2-yl]methanol (PubChem CID 114776410) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is [4-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-6,6-dimethylmorpholin-2-yl]methanol.

Molecular Properties

Compound Name[4-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-6,6-dimethylmorpholin-2-yl]methanol
PubChem CID114776410
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC Name[4-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-6,6-dimethylmorpholin-2-yl]methanol
SMILESCC1(C)CN(C(CN)c2cc(Br)cs2)CC(CO)O1
InChIInChI=1S/C13H21BrN2O2S/c1-13(2)8-16(5-10(6-17)18-13)11(4-15)12-3-9(14)7-19-12/h3,7,10-11,17H,4-6,8,15H2,1-2H3
InChIKeyDSMZKGSXRLBEOA-UHFFFAOYSA-N
XLogP1.98
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-6,6-dimethylmorpholin-2-yl]methanol?
The IUPAC name of [4-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-6,6-dimethylmorpholin-2-yl]methanol (CID 114776410) is [4-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-6,6-dimethylmorpholin-2-yl]methanol.
What is the SMILES notation for [4-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-6,6-dimethylmorpholin-2-yl]methanol?
The canonical SMILES for [4-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-6,6-dimethylmorpholin-2-yl]methanol is CC1(C)CN(C(CN)c2cc(Br)cs2)CC(CO)O1.
What is the InChIKey of [4-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-6,6-dimethylmorpholin-2-yl]methanol?
The InChIKey is DSMZKGSXRLBEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-13(2)8-16(5-10(6-17)18-13)11(4-15)12-3-9(14)7-19-12/h3,7,10-11,17H,4-6,8,15H2,1-2H3.
What are the key properties of [4-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-6,6-dimethylmorpholin-2-yl]methanol?
[4-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-6,6-dimethylmorpholin-2-yl]methanol has a molecular weight of 349.29 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-6,6-dimethylmorpholin-2-yl]methanol is sourced from PubChem (CID 114776410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).