3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile

C16H14BrClN2 — CID 107083014

IUPAC3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1ccc(CBr)cc1Cl
InChIInChI=1S/C16H14BrClN2/c1-20(11-14-4-2-3-13(7-14)10-19)16-6-5-12(9-17)8-15(16)18/h2-8H,9,11H2,1H3
InChIKeyHIHCSQOSCYXISF-UHFFFAOYSA-N
MW349.66 g/mol
LogP4.74
Rot. Bonds4

About 3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile

3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile (PubChem CID 107083014) has the molecular formula C16H14BrClN2 and a molecular weight of 349.66 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile
PubChem CID107083014
Molecular FormulaC16H14BrClN2
Molecular Weight349.66 g/mol
Exact Mass348.00
IUPAC Name3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1ccc(CBr)cc1Cl
InChIInChI=1S/C16H14BrClN2/c1-20(11-14-4-2-3-13(7-14)10-19)16-6-5-12(9-17)8-15(16)18/h2-8H,9,11H2,1H3
InChIKeyHIHCSQOSCYXISF-UHFFFAOYSA-N
XLogP4.74
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.66
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile
CID 107083015
3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile
CID 107083043
zinc 3-(bromomethyl)benzonitrile
CID 18999076
3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
CID 115468933
3-[4-(bromomethyl)-2-chloro-N-methylanilino]propanenitrile
CID 107079503
3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile
CID 55141171
3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 55140609
3-[[(3,5-dichloro-2-pyridinyl)-methylamino]methyl]benzonitrile
CID 55025705
3-[(3-chlorophenyl)methyl-methylamino]benzonitrile
CID 55152648
2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline
CID 81149545
3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile
CID 62971777
3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile
CID 115506950

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile?
The IUPAC name of 3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile (CID 107083014) is 3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)c1ccc(CBr)cc1Cl.
What is the InChIKey of 3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile?
The InChIKey is HIHCSQOSCYXISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2/c1-20(11-14-4-2-3-13(7-14)10-19)16-6-5-12(9-17)8-15(16)18/h2-8H,9,11H2,1H3.
What are the key properties of 3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile?
3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile has a molecular weight of 349.66 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile is sourced from PubChem (CID 107083014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).