2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetonitrile

C15H15BrN2O2S — CID 23647936

IUPAC2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNCC(O)c1cc(Br)cs1
InChIInChI=1S/C15H15BrN2O2S/c16-12-7-15(21-10-12)13(19)9-18-8-11-3-1-2-4-14(11)20-6-5-17/h1-4,7,10,13,18-19H,6,8-9H2
InChIKeyXTYXVKODEATOOO-UHFFFAOYSA-N
MW367.27 g/mol
LogP3.24
Rot. Bonds7

About 2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetonitrile

2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetonitrile (PubChem CID 23647936) has the molecular formula C15H15BrN2O2S and a molecular weight of 367.27 g/mol. Its IUPAC name is 2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetonitrile
PubChem CID23647936
Molecular FormulaC15H15BrN2O2S
Molecular Weight367.27 g/mol
Exact Mass366.00
IUPAC Name2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNCC(O)c1cc(Br)cs1
InChIInChI=1S/C15H15BrN2O2S/c16-12-7-15(21-10-12)13(19)9-18-8-11-3-1-2-4-14(11)20-6-5-17/h1-4,7,10,13,18-19H,6,8-9H2
InChIKeyXTYXVKODEATOOO-UHFFFAOYSA-N
XLogP3.24
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetonitrile (CID 23647936) is 2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetonitrile is N#CCOc1ccccc1CNCC(O)c1cc(Br)cs1.
What is the InChIKey of 2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetonitrile?
The InChIKey is XTYXVKODEATOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2S/c16-12-7-15(21-10-12)13(19)9-18-8-11-3-1-2-4-14(11)20-6-5-17/h1-4,7,10,13,18-19H,6,8-9H2.
What are the key properties of 2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetonitrile?
2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetonitrile has a molecular weight of 367.27 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 23647936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).