2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile

C13H11BrN2OS — CID 115380015

IUPAC2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile
SMILESN#CCOc1cccc(NCc2sccc2Br)c1
InChIInChI=1S/C13H11BrN2OS/c14-12-4-7-18-13(12)9-16-10-2-1-3-11(8-10)17-6-5-15/h1-4,7-8,16H,6,9H2
InChIKeyVQRAWUOFHUHAAP-UHFFFAOYSA-N
MW323.22 g/mol
LogP4.03
Rot. Bonds5

About 2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile

2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile (PubChem CID 115380015) has the molecular formula C13H11BrN2OS and a molecular weight of 323.22 g/mol. Its IUPAC name is 2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile
PubChem CID115380015
Molecular FormulaC13H11BrN2OS
Molecular Weight323.22 g/mol
Exact Mass321.98
IUPAC Name2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile
SMILESN#CCOc1cccc(NCc2sccc2Br)c1
InChIInChI=1S/C13H11BrN2OS/c14-12-4-7-18-13(12)9-16-10-2-1-3-11(8-10)17-6-5-15/h1-4,7-8,16H,6,9H2
InChIKeyVQRAWUOFHUHAAP-UHFFFAOYSA-N
XLogP4.03
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1,3-thiazol-5-ylmethylamino)phenoxy]acetonitrile
CID 62760732
2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile
CID 43721105
2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile
CID 104881388
N-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline
CID 63487819
2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile
CID 43721191
2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile
CID 43721156
2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile
CID 43786086
2-[3-[(2,5-difluorophenyl)methylamino]phenoxy]acetonitrile
CID 43721091
2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile
CID 43721151
2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile
CID 62749072
2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile
CID 54976517

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile (CID 115380015) is 2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile is N#CCOc1cccc(NCc2sccc2Br)c1.
What is the InChIKey of 2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile?
The InChIKey is VQRAWUOFHUHAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS/c14-12-4-7-18-13(12)9-16-10-2-1-3-11(8-10)17-6-5-15/h1-4,7-8,16H,6,9H2.
What are the key properties of 2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile?
2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile has a molecular weight of 323.22 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile is sourced from PubChem (CID 115380015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).