3-bromo-4-[4-(methylamino)phenoxy]benzonitrile

C14H11BrN2O — CID 82801460

IUPAC3-bromo-4-[4-(methylamino)phenoxy]benzonitrile
SMILESCNc1ccc(Oc2ccc(C#N)cc2Br)cc1
InChIInChI=1S/C14H11BrN2O/c1-17-11-3-5-12(6-4-11)18-14-7-2-10(9-16)8-13(14)15/h2-8,17H,1H3
InChIKeyHCRHXZZRXASVTO-UHFFFAOYSA-N
MW303.16 g/mol
LogP4.15
Rot. Bonds3

About 3-bromo-4-[4-(methylamino)phenoxy]benzonitrile

3-bromo-4-[4-(methylamino)phenoxy]benzonitrile (PubChem CID 82801460) has the molecular formula C14H11BrN2O and a molecular weight of 303.16 g/mol. Its IUPAC name is 3-bromo-4-[4-(methylamino)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[4-(methylamino)phenoxy]benzonitrile
PubChem CID82801460
Molecular FormulaC14H11BrN2O
Molecular Weight303.16 g/mol
Exact Mass302.01
IUPAC Name3-bromo-4-[4-(methylamino)phenoxy]benzonitrile
SMILESCNc1ccc(Oc2ccc(C#N)cc2Br)cc1
InChIInChI=1S/C14H11BrN2O/c1-17-11-3-5-12(6-4-11)18-14-7-2-10(9-16)8-13(14)15/h2-8,17H,1H3
InChIKeyHCRHXZZRXASVTO-UHFFFAOYSA-N
XLogP4.15
TPSA45.05 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 ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(methylamino)phenoxy]benzonitrile
CID 15622757
3-bromo-4-(3,5-dimethylphenoxy)benzonitrile
CID 82797320
4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 103202022
3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile
CID 82798072
3-bromo-4-[2-(methylamino)ethoxy]benzonitrile
CID 82801378
4-(2-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 82809083
3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile
CID 82804116
3-fluoro-4-[[5-(methylamino)-3-pyridinyl]oxy]benzonitrile
CID 107669732
3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile
CID 116801191
N-(2-bromo-4-cyanophenyl)-4-(methylamino)benzenesulfonamide
CID 107793382
3-bromo-4-(2,4-difluorophenoxy)benzonitrile
CID 82798545
3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile
CID 107658012

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-(methylamino)phenoxy]benzonitrile?
The IUPAC name of 3-bromo-4-[4-(methylamino)phenoxy]benzonitrile (CID 82801460) is 3-bromo-4-[4-(methylamino)phenoxy]benzonitrile.
What is the SMILES notation for 3-bromo-4-[4-(methylamino)phenoxy]benzonitrile?
The canonical SMILES for 3-bromo-4-[4-(methylamino)phenoxy]benzonitrile is CNc1ccc(Oc2ccc(C#N)cc2Br)cc1.
What is the InChIKey of 3-bromo-4-[4-(methylamino)phenoxy]benzonitrile?
The InChIKey is HCRHXZZRXASVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O/c1-17-11-3-5-12(6-4-11)18-14-7-2-10(9-16)8-13(14)15/h2-8,17H,1H3.
What are the key properties of 3-bromo-4-[4-(methylamino)phenoxy]benzonitrile?
3-bromo-4-[4-(methylamino)phenoxy]benzonitrile has a molecular weight of 303.16 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-(methylamino)phenoxy]benzonitrile is sourced from PubChem (CID 82801460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).