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

C16H15BrN2O — CID 114901682

IUPAC4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile
SMILESCc1cccc(OCCNc2cc(Br)ccc2C#N)c1
InChIInChI=1S/C16H15BrN2O/c1-12-3-2-4-15(9-12)20-8-7-19-16-10-14(17)6-5-13(16)11-18/h2-6,9-10,19H,7-8H2,1H3
InChIKeyDPNBZBYSFMAHSY-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.12
Rot. Bonds5

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

4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile (PubChem CID 114901682) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile
PubChem CID114901682
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile
SMILESCc1cccc(OCCNc2cc(Br)ccc2C#N)c1
InChIInChI=1S/C16H15BrN2O/c1-12-3-2-4-15(9-12)20-8-7-19-16-10-14(17)6-5-13(16)11-18/h2-6,9-10,19H,7-8H2,1H3
InChIKeyDPNBZBYSFMAHSY-UHFFFAOYSA-N
XLogP4.12
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.12
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]benzonitrile
CID 60731326
4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
CID 107797900
3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid
CID 103239501
4-amino-3-[2-(3-methylphenoxy)ethylamino]benzonitrile
CID 104711772
4-bromo-2-(3-ethoxypropylamino)benzonitrile
CID 114901360
4-bromo-2-(3-butoxypropylamino)benzonitrile
CID 114902214
2-methyl-N-[2-(3-methylphenoxy)ethyl]aniline
CID 60679514
2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline
CID 63540119
3-chloro-2-[2-(3-methylphenoxy)ethylamino]pyridine-4-carbonitrile
CID 107057390
2,3-dimethyl-N-[2-(3-methylphenoxy)ethyl]aniline
CID 54797849
4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 107797250

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile (CID 114901682) is 4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile is Cc1cccc(OCCNc2cc(Br)ccc2C#N)c1.
What is the InChIKey of 4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile?
The InChIKey is DPNBZBYSFMAHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-12-3-2-4-15(9-12)20-8-7-19-16-10-14(17)6-5-13(16)11-18/h2-6,9-10,19H,7-8H2,1H3.
What are the key properties of 4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile?
4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile has a molecular weight of 331.21 g/mol, XLogP of 4.12, 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-methylphenoxy)ethylamino]benzonitrile is sourced from PubChem (CID 114901682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).