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

C14H9BrCl2N2O — CID 102663148

IUPAC4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(COc2c(N)cc(Cl)cc2Br)c(Cl)c1
InChIInChI=1S/C14H9BrCl2N2O/c15-11-4-10(16)5-13(19)14(11)20-7-9-2-1-8(6-18)3-12(9)17/h1-5H,7,19H2
InChIKeyCPDNHQKLLAOKHP-UHFFFAOYSA-N
MW372.05 g/mol
LogP4.79
Rot. Bonds3

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

4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-chlorobenzonitrile (PubChem CID 102663148) has the molecular formula C14H9BrCl2N2O and a molecular weight of 372.05 g/mol. Its IUPAC name is 4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-chlorobenzonitrile
PubChem CID102663148
Molecular FormulaC14H9BrCl2N2O
Molecular Weight372.05 g/mol
Exact Mass369.93
IUPAC Name4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(COc2c(N)cc(Cl)cc2Br)c(Cl)c1
InChIInChI=1S/C14H9BrCl2N2O/c15-11-4-10(16)5-13(19)14(11)20-7-9-2-1-8(6-18)3-12(9)17/h1-5H,7,19H2
InChIKeyCPDNHQKLLAOKHP-UHFFFAOYSA-N
XLogP4.79
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.05
LogP ≤ 54.79
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-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile
CID 43379093
4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663661
3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile
CID 102665938
3-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-chloroaniline
CID 43438663
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102665843
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668791
4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665972
4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663702
4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102669461
3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 102668796

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-chlorobenzonitrile (CID 102663148) is 4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-chlorobenzonitrile is N#Cc1ccc(COc2c(N)cc(Cl)cc2Br)c(Cl)c1.
What is the InChIKey of 4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-chlorobenzonitrile?
The InChIKey is CPDNHQKLLAOKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2N2O/c15-11-4-10(16)5-13(19)14(11)20-7-9-2-1-8(6-18)3-12(9)17/h1-5H,7,19H2.
What are the key properties of 4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-chlorobenzonitrile?
4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-chlorobenzonitrile has a molecular weight of 372.05 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102663148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).