3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile

C16H14Br2N2O — CID 107739569

IUPAC3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2c(Br)cc(CCN)cc2Br)c1
InChIInChI=1S/C16H14Br2N2O/c17-14-7-11(4-5-19)8-15(18)16(14)21-10-13-3-1-2-12(6-13)9-20/h1-3,6-8H,4-5,10,19H2
InChIKeyUZSVCSUIRDPXHP-UHFFFAOYSA-N
MW410.11 g/mol
LogP4.16
Rot. Bonds5

About 3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile

3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile (PubChem CID 107739569) has the molecular formula C16H14Br2N2O and a molecular weight of 410.11 g/mol. Its IUPAC name is 3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
PubChem CID107739569
Molecular FormulaC16H14Br2N2O
Molecular Weight410.11 g/mol
Exact Mass407.95
IUPAC Name3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2c(Br)cc(CCN)cc2Br)c1
InChIInChI=1S/C16H14Br2N2O/c17-14-7-11(4-5-19)8-15(18)16(14)21-10-13-3-1-2-12(6-13)9-20/h1-3,6-8H,4-5,10,19H2
InChIKeyUZSVCSUIRDPXHP-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

4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
CID 107739632
3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile
CID 43379093
3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile
CID 60889843
2-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]ethanamine
CID 107739438
3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile
CID 79888660
3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile
CID 43607862
3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile
CID 28690182
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 115962300
2-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]ethanamine
CID 107739433
3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile
CID 61269472
4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
CID 107745376
4-[(3-bromophenyl)methoxy]-3,5-dichlorobenzonitrile
CID 91683303

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile (CID 107739569) is 3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile is N#Cc1cccc(COc2c(Br)cc(CCN)cc2Br)c1.
What is the InChIKey of 3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile?
The InChIKey is UZSVCSUIRDPXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2O/c17-14-7-11(4-5-19)8-15(18)16(14)21-10-13-3-1-2-12(6-13)9-20/h1-3,6-8H,4-5,10,19H2.
What are the key properties of 3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile?
3-[[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 3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile is sourced from PubChem (CID 107739569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).