3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile

C14H10BrClN2O — CID 43379093

IUPAC3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile
SMILESN#Cc1cccc(COc2c(N)cc(Cl)cc2Br)c1
InChIInChI=1S/C14H10BrClN2O/c15-12-5-11(16)6-13(18)14(12)19-8-10-3-1-2-9(4-10)7-17/h1-6H,8,18H2
InChIKeyDBBNEABKJKGUEA-UHFFFAOYSA-N
MW337.60 g/mol
LogP4.14
Rot. Bonds3

About 3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile

3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile (PubChem CID 43379093) has the molecular formula C14H10BrClN2O and a molecular weight of 337.60 g/mol. Its IUPAC name is 3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile
PubChem CID43379093
Molecular FormulaC14H10BrClN2O
Molecular Weight337.60 g/mol
Exact Mass335.97
IUPAC Name3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile
SMILESN#Cc1cccc(COc2c(N)cc(Cl)cc2Br)c1
InChIInChI=1S/C14H10BrClN2O/c15-12-5-11(16)6-13(18)14(12)19-8-10-3-1-2-9(4-10)7-17/h1-6H,8,18H2
InChIKeyDBBNEABKJKGUEA-UHFFFAOYSA-N
XLogP4.14
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]aniline
CID 43379204
4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102663148
3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
CID 107739569
3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile
CID 60889843
3-bromo-5-chloro-2-[(3,4-dimethoxyphenyl)methoxy]aniline
CID 43379169
3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile
CID 43607862
3-bromo-5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]aniline
CID 63404252
3-[(3-amino-4-bromophenyl)methoxy]benzonitrile
CID 115557475
4-[(3-bromophenyl)methoxy]-3,5-dichlorobenzonitrile
CID 91683303
3-[(3-aminophenoxy)methyl]benzonitrile
CID 16795875
3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile
CID 79888660
3-[(3-amino-2-methylphenoxy)methyl]benzonitrile
CID 43381829

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile?
The IUPAC name of 3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile (CID 43379093) is 3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile?
The canonical SMILES for 3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile is N#Cc1cccc(COc2c(N)cc(Cl)cc2Br)c1.
What is the InChIKey of 3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile?
The InChIKey is DBBNEABKJKGUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2O/c15-12-5-11(16)6-13(18)14(12)19-8-10-3-1-2-9(4-10)7-17/h1-6H,8,18H2.
What are the key properties of 3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile?
3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile has a molecular weight of 337.60 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile is sourced from PubChem (CID 43379093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).