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

C15H12Br2N2O — CID 107798049

IUPAC4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCCOc1cccc(Br)c1
InChIInChI=1S/C15H12Br2N2O/c16-12-2-1-3-14(8-12)20-7-6-19-15-9-13(17)5-4-11(15)10-18/h1-5,8-9,19H,6-7H2
InChIKeyVEUIOVGULPOYPQ-UHFFFAOYSA-N
MW396.08 g/mol
LogP4.57
Rot. Bonds5

About 4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile

4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile (PubChem CID 107798049) has the molecular formula C15H12Br2N2O and a molecular weight of 396.08 g/mol. Its IUPAC name is 4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile
PubChem CID107798049
Molecular FormulaC15H12Br2N2O
Molecular Weight396.08 g/mol
Exact Mass393.93
IUPAC Name4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCCOc1cccc(Br)c1
InChIInChI=1S/C15H12Br2N2O/c16-12-2-1-3-14(8-12)20-7-6-19-15-9-13(17)5-4-11(15)10-18/h1-5,8-9,19H,6-7H2
InChIKeyVEUIOVGULPOYPQ-UHFFFAOYSA-N
XLogP4.57
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 54.57
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-methylphenoxy)ethylamino]benzonitrile
CID 114901682
2-[2-(3-bromophenoxy)ethylamino]benzonitrile
CID 60731326
2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile
CID 47331206
4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
CID 107797900
4-bromo-2-(3-ethoxypropylamino)benzonitrile
CID 114901360
4-bromo-2-(3-butoxypropylamino)benzonitrile
CID 114902214
2-(2-aminoethylamino)-4-bromobenzonitrile;hydrochloride
CID 155894207
3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid
CID 103239501
N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline
CID 65024389
N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline
CID 107644523
N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline
CID 79769430
N-[2-(3-bromophenoxy)ethyl]-3,5-dichloroaniline
CID 55196746

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile (CID 107798049) is 4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile is N#Cc1ccc(Br)cc1NCCOc1cccc(Br)c1.
What is the InChIKey of 4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile?
The InChIKey is VEUIOVGULPOYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2O/c16-12-2-1-3-14(8-12)20-7-6-19-15-9-13(17)5-4-11(15)10-18/h1-5,8-9,19H,6-7H2.
What are the key properties of 4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile?
4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile has a molecular weight of 396.08 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile is sourced from PubChem (CID 107798049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).