2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile

C16H14Br2N2O — CID 107741779

IUPAC2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile
SMILESCNCc1cc(Br)c(OCc2ccccc2C#N)c(Br)c1
InChIInChI=1S/C16H14Br2N2O/c1-20-9-11-6-14(17)16(15(18)7-11)21-10-13-5-3-2-4-12(13)8-19/h2-7,20H,9-10H2,1H3
InChIKeyFPEZZOFZAVAFCJ-UHFFFAOYSA-N
MW410.11 g/mol
LogP4.38
Rot. Bonds5

About 2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile

2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile (PubChem CID 107741779) has the molecular formula C16H14Br2N2O and a molecular weight of 410.11 g/mol. Its IUPAC name is 2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile
PubChem CID107741779
Molecular FormulaC16H14Br2N2O
Molecular Weight410.11 g/mol
Exact Mass407.95
IUPAC Name2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile
SMILESCNCc1cc(Br)c(OCc2ccccc2C#N)c(Br)c1
InChIInChI=1S/C16H14Br2N2O/c1-20-9-11-6-14(17)16(15(18)7-11)21-10-13-5-3-2-4-12(13)8-19/h2-7,20H,9-10H2,1H3
InChIKeyFPEZZOFZAVAFCJ-UHFFFAOYSA-N
XLogP4.38
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.11
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741910
1-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741801
2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile
CID 22688304
2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile
CID 22688264
1-[3,5-dibromo-4-[(2-methoxy-3-pyridinyl)methoxy]phenyl]-N-methylmethanamine
CID 107741834
3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107745776
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
CID 63050960
2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile
CID 22688294
3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107114250
1-[3,5-dibromo-4-[(2,6-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741928
1-[3,5-dibromo-4-[(2,5-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741643
1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741724

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile (CID 107741779) is 2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile is CNCc1cc(Br)c(OCc2ccccc2C#N)c(Br)c1.
What is the InChIKey of 2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile?
The InChIKey is FPEZZOFZAVAFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2O/c1-20-9-11-6-14(17)16(15(18)7-11)21-10-13-5-3-2-4-12(13)8-19/h2-7,20H,9-10H2,1H3.
What are the key properties of 2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile?
2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile has a molecular weight of 410.11 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 107741779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).