2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile

C16H15BrN2 — CID 107927205

IUPAC2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile
SMILESCc1ccc(NC(C)c2ccc(Br)cc2)c(C#N)c1
InChIInChI=1S/C16H15BrN2/c1-11-3-8-16(14(9-11)10-18)19-12(2)13-4-6-15(17)7-5-13/h3-9,12,19H,1-2H3
InChIKeyYZASQMXIGHOTNM-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.80
Rot. Bonds3

About 2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile

2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile (PubChem CID 107927205) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile
PubChem CID107927205
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile
SMILESCc1ccc(NC(C)c2ccc(Br)cc2)c(C#N)c1
InChIInChI=1S/C16H15BrN2/c1-11-3-8-16(14(9-11)10-18)19-12(2)13-4-6-15(17)7-5-13/h3-9,12,19H,1-2H3
InChIKeyYZASQMXIGHOTNM-UHFFFAOYSA-N
XLogP4.80
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-methoxyphenyl)ethylamino]-5-methylbenzonitrile
CID 107927606
4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
CID 114901598
N-[1-(4-bromophenyl)ethyl]-2,4-dimethylaniline
CID 43105030
5-chloro-2-[1-(4-methylphenyl)ethylamino]benzonitrile
CID 55209456
5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile
CID 107707024
5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile
CID 82693493
5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile
CID 133407162
2-[1-(4-aminophenyl)ethylamino]-4-methylbenzonitrile
CID 62307844
2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile
CID 114895108
5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile
CID 82703205
2,4-dibromo-N-[1-(4-bromophenyl)ethyl]aniline
CID 43683094
5-methyl-2-(pentan-3-ylamino)benzonitrile
CID 107926818

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile?
The IUPAC name of 2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile (CID 107927205) is 2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile.
What is the SMILES notation for 2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile?
The canonical SMILES for 2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile is Cc1ccc(NC(C)c2ccc(Br)cc2)c(C#N)c1.
What is the InChIKey of 2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile?
The InChIKey is YZASQMXIGHOTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c1-11-3-8-16(14(9-11)10-18)19-12(2)13-4-6-15(17)7-5-13/h3-9,12,19H,1-2H3.
What are the key properties of 2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile?
2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile has a molecular weight of 315.21 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile is sourced from PubChem (CID 107927205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).