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

C16H15BrN2 — CID 82798535

IUPAC3-bromo-4-[2-(2-methylphenyl)ethylamino]benzonitrile
SMILESCc1ccccc1CCNc1ccc(C#N)cc1Br
InChIInChI=1S/C16H15BrN2/c1-12-4-2-3-5-14(12)8-9-19-16-7-6-13(11-18)10-15(16)17/h2-7,10,19H,8-9H2,1H3
InChIKeyFWFYHSMDTYCALB-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.28
Rot. Bonds4

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

3-bromo-4-[2-(2-methylphenyl)ethylamino]benzonitrile (PubChem CID 82798535) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-bromo-4-[2-(2-methylphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[2-(2-methylphenyl)ethylamino]benzonitrile
PubChem CID82798535
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name3-bromo-4-[2-(2-methylphenyl)ethylamino]benzonitrile
SMILESCc1ccccc1CCNc1ccc(C#N)cc1Br
InChIInChI=1S/C16H15BrN2/c1-12-4-2-3-5-14(12)8-9-19-16-7-6-13(11-18)10-15(16)17/h2-7,10,19H,8-9H2,1H3
InChIKeyFWFYHSMDTYCALB-UHFFFAOYSA-N
XLogP4.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-[2-(2-methylphenyl)ethylamino]pyridine-4-carbonitrile
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3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
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3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
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3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile
CID 114480531
3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
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3-bromo-4-(2-propylanilino)benzonitrile
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3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
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3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(2-methylphenyl)ethylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[2-(2-methylphenyl)ethylamino]benzonitrile (CID 82798535) is 3-bromo-4-[2-(2-methylphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[2-(2-methylphenyl)ethylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[2-(2-methylphenyl)ethylamino]benzonitrile is Cc1ccccc1CCNc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[2-(2-methylphenyl)ethylamino]benzonitrile?
The InChIKey is FWFYHSMDTYCALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c1-12-4-2-3-5-14(12)8-9-19-16-7-6-13(11-18)10-15(16)17/h2-7,10,19H,8-9H2,1H3.
What are the key properties of 3-bromo-4-[2-(2-methylphenyl)ethylamino]benzonitrile?
3-bromo-4-[2-(2-methylphenyl)ethylamino]benzonitrile has a molecular weight of 315.21 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(2-methylphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 82798535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).