3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide

C16H14BrN3O — CID 133409033

IUPAC3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CNc2ccc(C#N)cc2Br)c1
InChIInChI=1S/C16H14BrN3O/c1-19-16(21)13-4-2-3-12(7-13)10-20-15-6-5-11(9-18)8-14(15)17/h2-8,20H,10H2,1H3,(H,19,21)
InChIKeyNIICAVOXYOSDSW-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.29
Rot. Bonds4

About 3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide

3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide (PubChem CID 133409033) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide
PubChem CID133409033
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CNc2ccc(C#N)cc2Br)c1
InChIInChI=1S/C16H14BrN3O/c1-19-16(21)13-4-2-3-12(7-13)10-20-15-6-5-11(9-18)8-14(15)17/h2-8,20H,10H2,1H3,(H,19,21)
InChIKeyNIICAVOXYOSDSW-UHFFFAOYSA-N
XLogP3.29
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-bromo-4-cyanoanilino)methyl]benzamide
CID 63276987
3-[(3-cyanophenyl)methylamino]-N,4-dimethylbenzamide
CID 43726891
4-[(3-cyanophenyl)methylamino]-N-methylbenzamide
CID 43231738
3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277
3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile
CID 63444091
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
3-[(2-bromo-4-methylanilino)methyl]benzoic acid
CID 103231664
5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093
3-(cyanomethyl)-N-methylbenzamide
CID 69441046
3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile
CID 43722823
3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile
CID 114001789
3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 43722690

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide?
The IUPAC name of 3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide (CID 133409033) is 3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide?
The canonical SMILES for 3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide is CNC(=O)c1cccc(CNc2ccc(C#N)cc2Br)c1.
What is the InChIKey of 3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide?
The InChIKey is NIICAVOXYOSDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-19-16(21)13-4-2-3-12(7-13)10-20-15-6-5-11(9-18)8-14(15)17/h2-8,20H,10H2,1H3,(H,19,21).
What are the key properties of 3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide?
3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide has a molecular weight of 344.21 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide is sourced from PubChem (CID 133409033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).