2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile

C16H15BrN2O2 — CID 43721191

IUPAC2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile
SMILESCOc1ccc(Br)cc1CNc1cccc(OCC#N)c1
InChIInChI=1S/C16H15BrN2O2/c1-20-16-6-5-13(17)9-12(16)11-19-14-3-2-4-15(10-14)21-8-7-18/h2-6,9-10,19H,8,11H2,1H3
InChIKeyLFSVNECFIVAHRQ-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.97
Rot. Bonds6

About 2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile

2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile (PubChem CID 43721191) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile
PubChem CID43721191
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile
SMILESCOc1ccc(Br)cc1CNc1cccc(OCC#N)c1
InChIInChI=1S/C16H15BrN2O2/c1-20-16-6-5-13(17)9-12(16)11-19-14-3-2-4-15(10-14)21-8-7-18/h2-6,9-10,19H,8,11H2,1H3
InChIKeyLFSVNECFIVAHRQ-UHFFFAOYSA-N
XLogP3.97
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile
CID 43721105
N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
CID 43087958
2-[3-[(5-fluoro-2-methylphenyl)methylamino]phenoxy]acetonitrile
CID 103960910
N-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline
CID 43217319
2-[3-[(2,5-difluorophenyl)methylamino]phenoxy]acetonitrile
CID 43721091
2-[3-[(4-fluoro-2-methylphenyl)methylamino]phenoxy]acetonitrile
CID 62136451
2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile
CID 43786086
2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile
CID 115380015
2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile
CID 43721151
3-ethoxy-N-[(2-methoxyphenyl)methyl]aniline
CID 54800907
3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile
CID 60781205
2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43244253

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile (CID 43721191) is 2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile is COc1ccc(Br)cc1CNc1cccc(OCC#N)c1.
What is the InChIKey of 2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile?
The InChIKey is LFSVNECFIVAHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-20-16-6-5-13(17)9-12(16)11-19-14-3-2-4-15(10-14)21-8-7-18/h2-6,9-10,19H,8,11H2,1H3.
What are the key properties of 2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile?
2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile has a molecular weight of 347.21 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile is sourced from PubChem (CID 43721191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).