3-bromo-N-[(3-cyanophenyl)methyl]-5-methylbenzamide

C16H13BrN2O — CID 104851511

IUPAC3-bromo-N-[(3-cyanophenyl)methyl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NCc2cccc(C#N)c2)c1
InChIInChI=1S/C16H13BrN2O/c1-11-5-14(8-15(17)6-11)16(20)19-10-13-4-2-3-12(7-13)9-18/h2-8H,10H2,1H3,(H,19,20)
InChIKeyUVHMBMVFCYOQQK-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.56
Rot. Bonds3

About 3-bromo-N-[(3-cyanophenyl)methyl]-5-methylbenzamide

3-bromo-N-[(3-cyanophenyl)methyl]-5-methylbenzamide (PubChem CID 104851511) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 3-bromo-N-[(3-cyanophenyl)methyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(3-cyanophenyl)methyl]-5-methylbenzamide
PubChem CID104851511
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name3-bromo-N-[(3-cyanophenyl)methyl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NCc2cccc(C#N)c2)c1
InChIInChI=1S/C16H13BrN2O/c1-11-5-14(8-15(17)6-11)16(20)19-10-13-4-2-3-12(7-13)9-18/h2-8H,10H2,1H3,(H,19,20)
InChIKeyUVHMBMVFCYOQQK-UHFFFAOYSA-N
XLogP3.56
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-(3-cyanophenyl)-5-methylbenzamide
CID 113460579
N-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide
CID 107028201
3,5-diamino-N-[(3-cyanophenyl)methyl]benzamide
CID 61103321
N-[(3-cyanophenyl)methyl]-5-methylfuran-3-carboxamide
CID 114820614
N-[(3-cyanophenyl)methyl]-4-hydroxy-3-methylbenzamide
CID 103951763
2-bromo-N-[(3-cyanophenyl)methyl]-3-methylbenzamide
CID 103853121
3-bromo-N-[(4-ethylphenyl)methyl]-5-methylbenzamide
CID 106899931
3-amino-N-[(3-cyanophenyl)methyl]-5-fluoro-4-methylbenzamide
CID 61102742
3-bromo-5-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 104851859
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
5-amino-N-[(3-cyanophenyl)methyl]-2,4-dimethylbenzamide
CID 102705125
N-[[3-(hydroxymethyl)phenyl]methyl]-3,5-dimethylbenzamide
CID 63311041

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-cyanophenyl)methyl]-5-methylbenzamide?
The IUPAC name of 3-bromo-N-[(3-cyanophenyl)methyl]-5-methylbenzamide (CID 104851511) is 3-bromo-N-[(3-cyanophenyl)methyl]-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(3-cyanophenyl)methyl]-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(3-cyanophenyl)methyl]-5-methylbenzamide is Cc1cc(Br)cc(C(=O)NCc2cccc(C#N)c2)c1.
What is the InChIKey of 3-bromo-N-[(3-cyanophenyl)methyl]-5-methylbenzamide?
The InChIKey is UVHMBMVFCYOQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c1-11-5-14(8-15(17)6-11)16(20)19-10-13-4-2-3-12(7-13)9-18/h2-8H,10H2,1H3,(H,19,20).
What are the key properties of 3-bromo-N-[(3-cyanophenyl)methyl]-5-methylbenzamide?
3-bromo-N-[(3-cyanophenyl)methyl]-5-methylbenzamide has a molecular weight of 329.20 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-cyanophenyl)methyl]-5-methylbenzamide is sourced from PubChem (CID 104851511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).