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

C16H13BrN2O — CID 103853121

IUPAC2-bromo-N-[(3-cyanophenyl)methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2cccc(C#N)c2)c1Br
InChIInChI=1S/C16H13BrN2O/c1-11-4-2-7-14(15(11)17)16(20)19-10-13-6-3-5-12(8-13)9-18/h2-8H,10H2,1H3,(H,19,20)
InChIKeyFPIZYLAFYOKSJS-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.56
Rot. Bonds3

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

2-bromo-N-[(3-cyanophenyl)methyl]-3-methylbenzamide (PubChem CID 103853121) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 2-bromo-N-[(3-cyanophenyl)methyl]-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(3-cyanophenyl)methyl]-3-methylbenzamide
PubChem CID103853121
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name2-bromo-N-[(3-cyanophenyl)methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2cccc(C#N)c2)c1Br
InChIInChI=1S/C16H13BrN2O/c1-11-4-2-7-14(15(11)17)16(20)19-10-13-6-3-5-12(8-13)9-18/h2-8H,10H2,1H3,(H,19,20)
InChIKeyFPIZYLAFYOKSJS-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

5-amino-N-[(3-cyanophenyl)methyl]-2,4-dimethylbenzamide
CID 102705125
3-amino-N-[(3-cyanophenyl)methyl]-2-methylbenzamide
CID 61101981
2-amino-N-[(3-cyanophenyl)methyl]-6-methylbenzamide
CID 61102170
3-bromo-N-[(3-cyanophenyl)methyl]-5-methylbenzamide
CID 104851511
N-[(3-cyanophenyl)methyl]-2,6-dimethylpyridine-3-carboxamide
CID 47283577
N-[(3-cyanophenyl)methyl]-2-(ethylamino)benzamide
CID 62314064
N-[(3-cyanophenyl)methyl]-2,6-difluoro-3-methylbenzamide
CID 82797784
N-[(3-cyanophenyl)methyl]-4-hydroxy-3-methylbenzamide
CID 103951763
2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide
CID 107984081
N-[(3-cyanophenyl)methyl]-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104623868
2-bromo-3-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 113338730
3,5-diamino-N-[(3-cyanophenyl)methyl]benzamide
CID 61103321

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-cyanophenyl)methyl]-3-methylbenzamide?
The IUPAC name of 2-bromo-N-[(3-cyanophenyl)methyl]-3-methylbenzamide (CID 103853121) is 2-bromo-N-[(3-cyanophenyl)methyl]-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[(3-cyanophenyl)methyl]-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-[(3-cyanophenyl)methyl]-3-methylbenzamide is Cc1cccc(C(=O)NCc2cccc(C#N)c2)c1Br.
What is the InChIKey of 2-bromo-N-[(3-cyanophenyl)methyl]-3-methylbenzamide?
The InChIKey is FPIZYLAFYOKSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c1-11-4-2-7-14(15(11)17)16(20)19-10-13-6-3-5-12(8-13)9-18/h2-8H,10H2,1H3,(H,19,20).
What are the key properties of 2-bromo-N-[(3-cyanophenyl)methyl]-3-methylbenzamide?
2-bromo-N-[(3-cyanophenyl)methyl]-3-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 2-bromo-N-[(3-cyanophenyl)methyl]-3-methylbenzamide is sourced from PubChem (CID 103853121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).