2-amino-5-bromo-3-(2-pyridin-2-ylethoxy)benzonitrile

C14H12BrN3O — CID 58540785

IUPAC2-amino-5-bromo-3-(2-pyridin-2-ylethoxy)benzonitrile
SMILESN#Cc1cc(Br)cc(OCCc2ccccn2)c1N
InChIInChI=1S/C14H12BrN3O/c15-11-7-10(9-16)14(17)13(8-11)19-6-4-12-3-1-2-5-18-12/h1-3,5,7-8H,4,6,17H2
InChIKeyDYMLRCHFQUJJPK-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.92
Rot. Bonds4

About 2-amino-5-bromo-3-(2-pyridin-2-ylethoxy)benzonitrile

2-amino-5-bromo-3-(2-pyridin-2-ylethoxy)benzonitrile (PubChem CID 58540785) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 2-amino-5-bromo-3-(2-pyridin-2-ylethoxy)benzonitrile.

Molecular Properties

Compound Name2-amino-5-bromo-3-(2-pyridin-2-ylethoxy)benzonitrile
PubChem CID58540785
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name2-amino-5-bromo-3-(2-pyridin-2-ylethoxy)benzonitrile
SMILESN#Cc1cc(Br)cc(OCCc2ccccn2)c1N
InChIInChI=1S/C14H12BrN3O/c15-11-7-10(9-16)14(17)13(8-11)19-6-4-12-3-1-2-5-18-12/h1-3,5,7-8H,4,6,17H2
InChIKeyDYMLRCHFQUJJPK-UHFFFAOYSA-N
XLogP2.92
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-(2-pyridin-2-ylethoxy)benzonitrile
CID 81305629
5-bromo-2-(pyridin-2-ylmethoxy)benzonitrile
CID 80601974
2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile
CID 102902840
4-bromo-N'-hydroxy-2-(2-pyridin-2-ylethoxy)benzenecarboximidamide
CID 114904269
2-methyl-6-(2-pyridin-2-ylethoxy)aniline
CID 60892801
1-[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]ethanol
CID 62378651
1-[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]-N-methylmethanamine
CID 60891835
2-pyridin-2-ylethyl cyanate
CID 21195134
5-methyl-2-(2-pyridin-2-ylethoxy)aniline
CID 22046369
3-fluoro-5-(2-pyridin-2-ylethoxy)benzonitrile
CID 102817924
3-bromo-4-(2-pyridin-2-ylethoxy)benzenesulfonamide
CID 82921694
3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid
CID 63052810

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-3-(2-pyridin-2-ylethoxy)benzonitrile?
The IUPAC name of 2-amino-5-bromo-3-(2-pyridin-2-ylethoxy)benzonitrile (CID 58540785) is 2-amino-5-bromo-3-(2-pyridin-2-ylethoxy)benzonitrile.
What is the SMILES notation for 2-amino-5-bromo-3-(2-pyridin-2-ylethoxy)benzonitrile?
The canonical SMILES for 2-amino-5-bromo-3-(2-pyridin-2-ylethoxy)benzonitrile is N#Cc1cc(Br)cc(OCCc2ccccn2)c1N.
What is the InChIKey of 2-amino-5-bromo-3-(2-pyridin-2-ylethoxy)benzonitrile?
The InChIKey is DYMLRCHFQUJJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c15-11-7-10(9-16)14(17)13(8-11)19-6-4-12-3-1-2-5-18-12/h1-3,5,7-8H,4,6,17H2.
What are the key properties of 2-amino-5-bromo-3-(2-pyridin-2-ylethoxy)benzonitrile?
2-amino-5-bromo-3-(2-pyridin-2-ylethoxy)benzonitrile has a molecular weight of 318.17 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-3-(2-pyridin-2-ylethoxy)benzonitrile is sourced from PubChem (CID 58540785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).