4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile

C16H15BrN2O2 — CID 107797900

IUPAC4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
SMILESCOc1ccccc1OCCNc1cc(Br)ccc1C#N
InChIInChI=1S/C16H15BrN2O2/c1-20-15-4-2-3-5-16(15)21-9-8-19-14-10-13(17)7-6-12(14)11-18/h2-7,10,19H,8-9H2,1H3
InChIKeyLKWUODISNPFKLY-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.82
Rot. Bonds6

About 4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile

4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile (PubChem CID 107797900) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
PubChem CID107797900
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
SMILESCOc1ccccc1OCCNc1cc(Br)ccc1C#N
InChIInChI=1S/C16H15BrN2O2/c1-20-15-4-2-3-5-16(15)21-9-8-19-14-10-13(17)7-6-12(14)11-18/h2-7,10,19H,8-9H2,1H3
InChIKeyLKWUODISNPFKLY-UHFFFAOYSA-N
XLogP3.82
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115
4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile
CID 107798049
4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile
CID 114901682
4-bromo-2-(3-ethoxypropylamino)benzonitrile
CID 114901360
3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline
CID 55093133
4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 107797479
4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 56583906
4-bromo-2-(3-butoxypropylamino)benzonitrile
CID 114902214
3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
CID 107807786
3-bromo-5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline
CID 82861158
2-[2-(3-bromophenoxy)ethylamino]benzonitrile
CID 60731326
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile (CID 107797900) is 4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile is COc1ccccc1OCCNc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile?
The InChIKey is LKWUODISNPFKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-20-15-4-2-3-5-16(15)21-9-8-19-14-10-13(17)7-6-12(14)11-18/h2-7,10,19H,8-9H2,1H3.
What are the key properties of 4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile?
4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile has a molecular weight of 347.21 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile is sourced from PubChem (CID 107797900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).