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

C16H14BrN3O — CID 114480636

IUPAC4-[(4-bromo-2-cyanoanilino)methyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1CNc1ccc(Br)cc1C#N
InChIInChI=1S/C16H14BrN3O/c1-10-6-11(16(19)21)2-3-12(10)9-20-15-5-4-14(17)7-13(15)8-18/h2-7,20H,9H2,1H3,(H2,19,21)
InChIKeyWUISUVWYKRGXCI-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.34
Rot. Bonds4

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

4-[(4-bromo-2-cyanoanilino)methyl]-3-methylbenzamide (PubChem CID 114480636) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-[(4-bromo-2-cyanoanilino)methyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[(4-bromo-2-cyanoanilino)methyl]-3-methylbenzamide
PubChem CID114480636
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name4-[(4-bromo-2-cyanoanilino)methyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1CNc1ccc(Br)cc1C#N
InChIInChI=1S/C16H14BrN3O/c1-10-6-11(16(19)21)2-3-12(10)9-20-15-5-4-14(17)7-13(15)8-18/h2-7,20H,9H2,1H3,(H2,19,21)
InChIKeyWUISUVWYKRGXCI-UHFFFAOYSA-N
XLogP3.34
TPSA78.91 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 ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 82707559
4-[(2-cyano-3-methylanilino)methyl]-3-methylbenzamide
CID 107804479
5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide
CID 82707727
5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile
CID 112607164
2-(4-bromo-2-cyanoanilino)acetamide
CID 58118512
2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile
CID 103111157
4-(anilinomethyl)-3-methylbenzamide
CID 114479545
3-methyl-4-[(3-methylanilino)methyl]benzamide
CID 114479536
4-[(4-cyano-2-methylphenyl)methylamino]benzamide
CID 114479640
4-[(4-fluoro-2-methoxyanilino)methyl]-3-methylbenzamide
CID 114480113
2-[(4-bromo-2-methylanilino)methyl]benzamide
CID 28572427
3-(4-bromo-2-cyanoanilino)-2-hydroxypropanamide
CID 106170818

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-cyanoanilino)methyl]-3-methylbenzamide?
The IUPAC name of 4-[(4-bromo-2-cyanoanilino)methyl]-3-methylbenzamide (CID 114480636) is 4-[(4-bromo-2-cyanoanilino)methyl]-3-methylbenzamide.
What is the SMILES notation for 4-[(4-bromo-2-cyanoanilino)methyl]-3-methylbenzamide?
The canonical SMILES for 4-[(4-bromo-2-cyanoanilino)methyl]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1CNc1ccc(Br)cc1C#N.
What is the InChIKey of 4-[(4-bromo-2-cyanoanilino)methyl]-3-methylbenzamide?
The InChIKey is WUISUVWYKRGXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-10-6-11(16(19)21)2-3-12(10)9-20-15-5-4-14(17)7-13(15)8-18/h2-7,20H,9H2,1H3,(H2,19,21).
What are the key properties of 4-[(4-bromo-2-cyanoanilino)methyl]-3-methylbenzamide?
4-[(4-bromo-2-cyanoanilino)methyl]-3-methylbenzamide has a molecular weight of 344.21 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-cyanoanilino)methyl]-3-methylbenzamide is sourced from PubChem (CID 114480636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).