3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile

C16H14BrClN2 — CID 102816302

IUPAC3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile
SMILESCC(c1cccc(Cl)c1)N(C)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C16H14BrClN2/c1-11(13-4-3-5-15(18)8-13)20(2)16-7-12(10-19)6-14(17)9-16/h3-9,11H,1-2H3
InChIKeyLWWNTAWXNGGNME-UHFFFAOYSA-N
MW349.66 g/mol
LogP5.17
Rot. Bonds3

About 3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile

3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile (PubChem CID 102816302) has the molecular formula C16H14BrClN2 and a molecular weight of 349.66 g/mol. Its IUPAC name is 3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile
PubChem CID102816302
Molecular FormulaC16H14BrClN2
Molecular Weight349.66 g/mol
Exact Mass348.00
IUPAC Name3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile
SMILESCC(c1cccc(Cl)c1)N(C)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C16H14BrClN2/c1-11(13-4-3-5-15(18)8-13)20(2)16-7-12(10-19)6-14(17)9-16/h3-9,11H,1-2H3
InChIKeyLWWNTAWXNGGNME-UHFFFAOYSA-N
XLogP5.17
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.66
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-[methyl(3-methylbutan-2-yl)amino]benzonitrile
CID 102815417
4-[(1S)-1-aminoethyl]-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline
CID 63369064
3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile
CID 102815422
2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzonitrile
CID 63668363
4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile
CID 60869632
4-(bromomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylaniline
CID 107083095
2-[1-(3-chlorophenyl)ethyl-methylamino]-6-methylpyrimidine-4-carbonitrile
CID 107544416
2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine
CID 55187118
[3-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorophenyl]methanol
CID 106529874
N-[2-(4-bromophenoxy)ethyl]-1-(3-chlorophenyl)-N-methylethanamine
CID 63456679
2-[1-(3-chlorophenyl)ethyl-methylamino]cycloheptane-1-carbonitrile
CID 62977935
3-bromo-5-(3-hydroxy-N-methylanilino)benzonitrile
CID 107735221

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile?
The IUPAC name of 3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile (CID 102816302) is 3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile?
The canonical SMILES for 3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile is CC(c1cccc(Cl)c1)N(C)c1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile?
The InChIKey is LWWNTAWXNGGNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2/c1-11(13-4-3-5-15(18)8-13)20(2)16-7-12(10-19)6-14(17)9-16/h3-9,11H,1-2H3.
What are the key properties of 3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile?
3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile has a molecular weight of 349.66 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile is sourced from PubChem (CID 102816302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).