2-[2-(3-bromophenoxy)ethylamino]benzonitrile

C15H13BrN2O — CID 60731326

IUPAC2-[2-(3-bromophenoxy)ethylamino]benzonitrile
SMILESN#Cc1ccccc1NCCOc1cccc(Br)c1
InChIInChI=1S/C15H13BrN2O/c16-13-5-3-6-14(10-13)19-9-8-18-15-7-2-1-4-12(15)11-17/h1-7,10,18H,8-9H2
InChIKeyIWHOUPGXXNFUNG-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.81
Rot. Bonds5

About 2-[2-(3-bromophenoxy)ethylamino]benzonitrile

2-[2-(3-bromophenoxy)ethylamino]benzonitrile (PubChem CID 60731326) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethylamino]benzonitrile
PubChem CID60731326
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name2-[2-(3-bromophenoxy)ethylamino]benzonitrile
SMILESN#Cc1ccccc1NCCOc1cccc(Br)c1
InChIInChI=1S/C15H13BrN2O/c16-13-5-3-6-14(10-13)19-9-8-18-15-7-2-1-4-12(15)11-17/h1-7,10,18H,8-9H2
InChIKeyIWHOUPGXXNFUNG-UHFFFAOYSA-N
XLogP3.81
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile
CID 107798049
2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile
CID 47331206
4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile
CID 114901682
N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline
CID 65024389
N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline
CID 107644523
2-amino-3-(2-phenoxyethylamino)benzonitrile
CID 104716563
2-bromo-6-(2-phenoxyethylamino)benzonitrile
CID 114880862
N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline
CID 133298261
5-amino-2-(2-phenoxyethylamino)benzonitrile
CID 55013137
5-fluoro-2-(2-phenoxyethylamino)benzonitrile
CID 63674810
N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline
CID 79769430
4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
CID 107797900

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethylamino]benzonitrile?
The IUPAC name of 2-[2-(3-bromophenoxy)ethylamino]benzonitrile (CID 60731326) is 2-[2-(3-bromophenoxy)ethylamino]benzonitrile.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethylamino]benzonitrile?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethylamino]benzonitrile is N#Cc1ccccc1NCCOc1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethylamino]benzonitrile?
The InChIKey is IWHOUPGXXNFUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c16-13-5-3-6-14(10-13)19-9-8-18-15-7-2-1-4-12(15)11-17/h1-7,10,18H,8-9H2.
What are the key properties of 2-[2-(3-bromophenoxy)ethylamino]benzonitrile?
2-[2-(3-bromophenoxy)ethylamino]benzonitrile has a molecular weight of 317.19 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethylamino]benzonitrile is sourced from PubChem (CID 60731326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).