3-[(3-amino-4-bromophenyl)methoxy]benzonitrile

C14H11BrN2O — CID 115557475

IUPAC3-[(3-amino-4-bromophenyl)methoxy]benzonitrile
SMILESN#Cc1cccc(OCc2ccc(Br)c(N)c2)c1
InChIInChI=1S/C14H11BrN2O/c15-13-5-4-11(7-14(13)17)9-18-12-3-1-2-10(6-12)8-16/h1-7H,9,17H2
InChIKeyKKZHDPDVNANDOC-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.48
Rot. Bonds3

About 3-[(3-amino-4-bromophenyl)methoxy]benzonitrile

3-[(3-amino-4-bromophenyl)methoxy]benzonitrile (PubChem CID 115557475) has the molecular formula C14H11BrN2O and a molecular weight of 303.16 g/mol. Its IUPAC name is 3-[(3-amino-4-bromophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-[(3-amino-4-bromophenyl)methoxy]benzonitrile
PubChem CID115557475
Molecular FormulaC14H11BrN2O
Molecular Weight303.16 g/mol
Exact Mass302.01
IUPAC Name3-[(3-amino-4-bromophenyl)methoxy]benzonitrile
SMILESN#Cc1cccc(OCc2ccc(Br)c(N)c2)c1
InChIInChI=1S/C14H11BrN2O/c15-13-5-4-11(7-14(13)17)9-18-12-3-1-2-10(6-12)8-16/h1-7H,9,17H2
InChIKeyKKZHDPDVNANDOC-UHFFFAOYSA-N
XLogP3.48
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3-amino-4-bromophenyl)methoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-aminophenoxy)methyl]benzonitrile
CID 16795875
3-[(3-fluorophenyl)methoxy]benzonitrile
CID 27108743
[4-[(3-amino-4-bromophenyl)methoxy]phenyl]methanol
CID 115557532
3-[[4-bromo-3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 66738468
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline
CID 115557439
3-[(3-amino-4-bromophenyl)methyl-methylamino]benzonitrile
CID 115557175
2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline
CID 115557430
4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698261
3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile
CID 43379093
3-[(3-tert-butylphenoxy)methyl]benzonitrile
CID 43238316
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-bromophenyl)methoxy]benzonitrile?
The IUPAC name of 3-[(3-amino-4-bromophenyl)methoxy]benzonitrile (CID 115557475) is 3-[(3-amino-4-bromophenyl)methoxy]benzonitrile.
What is the SMILES notation for 3-[(3-amino-4-bromophenyl)methoxy]benzonitrile?
The canonical SMILES for 3-[(3-amino-4-bromophenyl)methoxy]benzonitrile is N#Cc1cccc(OCc2ccc(Br)c(N)c2)c1.
What is the InChIKey of 3-[(3-amino-4-bromophenyl)methoxy]benzonitrile?
The InChIKey is KKZHDPDVNANDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O/c15-13-5-4-11(7-14(13)17)9-18-12-3-1-2-10(6-12)8-16/h1-7H,9,17H2.
What are the key properties of 3-[(3-amino-4-bromophenyl)methoxy]benzonitrile?
3-[(3-amino-4-bromophenyl)methoxy]benzonitrile has a molecular weight of 303.16 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-bromophenyl)methoxy]benzonitrile is sourced from PubChem (CID 115557475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).