4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile

C16H14Br2N2O — CID 107739632

IUPAC4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2c(Br)cc(CCN)cc2Br)cc1
InChIInChI=1S/C16H14Br2N2O/c17-14-7-13(5-6-19)8-15(18)16(14)21-10-12-3-1-11(9-20)2-4-12/h1-4,7-8H,5-6,10,19H2
InChIKeyDSXSZJBXHOHPRG-UHFFFAOYSA-N
MW410.11 g/mol
LogP4.16
Rot. Bonds5

About 4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile

4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile (PubChem CID 107739632) has the molecular formula C16H14Br2N2O and a molecular weight of 410.11 g/mol. Its IUPAC name is 4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
PubChem CID107739632
Molecular FormulaC16H14Br2N2O
Molecular Weight410.11 g/mol
Exact Mass407.95
IUPAC Name4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2c(Br)cc(CCN)cc2Br)cc1
InChIInChI=1S/C16H14Br2N2O/c17-14-7-13(5-6-19)8-15(18)16(14)21-10-12-3-1-11(9-20)2-4-12/h1-4,7-8H,5-6,10,19H2
InChIKeyDSXSZJBXHOHPRG-UHFFFAOYSA-N
XLogP4.16
TPSA59.04 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 ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
CID 107739569
4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
CID 107745376
2-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]ethanamine
CID 107739438
4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107738904
2-[4-[(3-bromo-4-fluorophenyl)methoxy]-3,5-difluorophenyl]ethanamine
CID 79882250
2-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]ethanamine
CID 107739433
2-[3,5-dibromo-4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine
CID 107739418
4-[[4-(aminomethyl)-2,6-dibromophenoxy]methyl]phenol
CID 107741447
2-[3,5-dibromo-4-[(5-bromo-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 107739499
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile
CID 43141537
[3,5-dibromo-4-[(4-ethylphenyl)methoxy]phenyl]methanamine
CID 107741554

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile (CID 107739632) is 4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile is N#Cc1ccc(COc2c(Br)cc(CCN)cc2Br)cc1.
What is the InChIKey of 4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile?
The InChIKey is DSXSZJBXHOHPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2O/c17-14-7-13(5-6-19)8-15(18)16(14)21-10-12-3-1-11(9-20)2-4-12/h1-4,7-8H,5-6,10,19H2.
What are the key properties of 4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile?
4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile has a molecular weight of 410.11 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile is sourced from PubChem (CID 107739632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).