3-[(2-bromo-4-cyanoanilino)methyl]benzamide

C15H12BrN3O — CID 63276987

IUPAC3-[(2-bromo-4-cyanoanilino)methyl]benzamide
SMILESN#Cc1ccc(NCc2cccc(C(N)=O)c2)c(Br)c1
InChIInChI=1S/C15H12BrN3O/c16-13-7-10(8-17)4-5-14(13)19-9-11-2-1-3-12(6-11)15(18)20/h1-7,19H,9H2,(H2,18,20)
InChIKeyJLUZOFALTGXWHD-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.03
Rot. Bonds4

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

3-[(2-bromo-4-cyanoanilino)methyl]benzamide (PubChem CID 63276987) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 3-[(2-bromo-4-cyanoanilino)methyl]benzamide.

Molecular Properties

Compound Name3-[(2-bromo-4-cyanoanilino)methyl]benzamide
PubChem CID63276987
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name3-[(2-bromo-4-cyanoanilino)methyl]benzamide
SMILESN#Cc1ccc(NCc2cccc(C(N)=O)c2)c(Br)c1
InChIInChI=1S/C15H12BrN3O/c16-13-7-10(8-17)4-5-14(13)19-9-11-2-1-3-12(6-11)15(18)20/h1-7,19H,9H2,(H2,18,20)
InChIKeyJLUZOFALTGXWHD-UHFFFAOYSA-N
XLogP3.03
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide
CID 133409033
3-[(2-bromo-4-chloroanilino)methyl]benzamide
CID 80979619
3-[(3-cyanoanilino)methyl]benzamide
CID 28580996
3-(2-bromo-4-cyanoanilino)benzamide
CID 107811367
3-amino-4-[(3-cyanophenyl)methylamino]benzamide
CID 62312022
3-[(2-cyanoanilino)methyl]benzamide
CID 28580909
3-[[(4-cyanophenyl)methylamino]methyl]benzamide
CID 43664709
2-(2-bromo-4-cyanoanilino)acetamide
CID 82797706
3-[(3-cyanophenyl)methylamino]-4-methoxybenzamide
CID 43735340
5-amino-2-[(3-cyanophenyl)methylamino]benzamide
CID 62315337
3-amino-4-(2-bromo-4-cyanoanilino)benzamide
CID 107787268
3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile
CID 63444091

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-cyanoanilino)methyl]benzamide?
The IUPAC name of 3-[(2-bromo-4-cyanoanilino)methyl]benzamide (CID 63276987) is 3-[(2-bromo-4-cyanoanilino)methyl]benzamide.
What is the SMILES notation for 3-[(2-bromo-4-cyanoanilino)methyl]benzamide?
The canonical SMILES for 3-[(2-bromo-4-cyanoanilino)methyl]benzamide is N#Cc1ccc(NCc2cccc(C(N)=O)c2)c(Br)c1.
What is the InChIKey of 3-[(2-bromo-4-cyanoanilino)methyl]benzamide?
The InChIKey is JLUZOFALTGXWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c16-13-7-10(8-17)4-5-14(13)19-9-11-2-1-3-12(6-11)15(18)20/h1-7,19H,9H2,(H2,18,20).
What are the key properties of 3-[(2-bromo-4-cyanoanilino)methyl]benzamide?
3-[(2-bromo-4-cyanoanilino)methyl]benzamide has a molecular weight of 330.19 g/mol, XLogP of 3.03, 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]benzamide is sourced from PubChem (CID 63276987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).