2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile

C15H13BrN2O — CID 102902840

IUPAC2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile
SMILESN#Cc1cc(Br)ccc1OCCc1ccccc1N
InChIInChI=1S/C15H13BrN2O/c16-13-5-6-15(12(9-13)10-17)19-8-7-11-3-1-2-4-14(11)18/h1-6,9H,7-8,18H2
InChIKeyGHWXXBULPWOKLP-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.52
Rot. Bonds4

About 2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile

2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile (PubChem CID 102902840) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile.

Molecular Properties

Compound Name2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile
PubChem CID102902840
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile
SMILESN#Cc1cc(Br)ccc1OCCc1ccccc1N
InChIInChI=1S/C15H13BrN2O/c16-13-5-6-15(12(9-13)10-17)19-8-7-11-3-1-2-4-14(11)18/h1-6,9H,7-8,18H2
InChIKeyGHWXXBULPWOKLP-UHFFFAOYSA-N
XLogP3.52
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.52
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

5-bromo-2-(2-fluoroethoxy)benzonitrile
CID 80601674
5-bromo-2-[2-(4-fluorophenyl)ethoxy]benzonitrile
CID 135207001
5-bromo-2-pent-4-ynoxybenzonitrile
CID 112548329
5-bromo-2-(3-methylbutoxy)benzonitrile
CID 83146127
2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
CID 114906877
5-bromo-2-(pyridin-2-ylmethoxy)benzonitrile
CID 80601974
5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile
CID 115694765
2-[2-(2-bromo-4-methoxyphenoxy)ethyl]aniline
CID 104706778
4-bromo-2-(3-phenylpropoxy)benzonitrile
CID 114902467
5-bromo-2-prop-2-ynoxybenzonitrile
CID 83145923
4-bromo-2-(2-phenoxyethoxy)benzonitrile
CID 114902339
5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 22682611

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile?
The IUPAC name of 2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile (CID 102902840) is 2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile.
What is the SMILES notation for 2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile?
The canonical SMILES for 2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile is N#Cc1cc(Br)ccc1OCCc1ccccc1N.
What is the InChIKey of 2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile?
The InChIKey is GHWXXBULPWOKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c16-13-5-6-15(12(9-13)10-17)19-8-7-11-3-1-2-4-14(11)18/h1-6,9H,7-8,18H2.
What are the key properties of 2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile?
2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile has a molecular weight of 317.19 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile is sourced from PubChem (CID 102902840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).