N-[[3-(bromomethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide

C16H17BrN2O — CID 114313153

IUPACN-[[3-(bromomethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCc2cccc(CBr)c2)c(C)n1
InChIInChI=1S/C16H17BrN2O/c1-11-6-7-15(12(2)19-11)16(20)18-10-14-5-3-4-13(8-14)9-17/h3-8H,9-10H2,1-2H3,(H,18,20)
InChIKeyMNGMHJBQGOUQHM-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.52
Rot. Bonds4

About N-[[3-(bromomethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide

N-[[3-(bromomethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide (PubChem CID 114313153) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is N-[[3-(bromomethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(bromomethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide
PubChem CID114313153
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC NameN-[[3-(bromomethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCc2cccc(CBr)c2)c(C)n1
InChIInChI=1S/C16H17BrN2O/c1-11-6-7-15(12(2)19-11)16(20)18-10-14-5-3-4-13(8-14)9-17/h3-8H,9-10H2,1-2H3,(H,18,20)
InChIKeyMNGMHJBQGOUQHM-UHFFFAOYSA-N
XLogP3.52
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(3-cyanophenyl)methyl]-2,6-dimethylpyridine-3-carboxamide
CID 47283577
N-[[3-(bromomethyl)phenyl]methyl]-2-methylbenzamide
CID 114312955
N-[[3-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide
CID 107100164
N-[[3-(bromomethyl)phenyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 114313108
N-[(4-aminophenyl)methyl]-2,6-dimethylpyridine-3-carboxamide
CID 62830418
N-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811324
N-[[4-(2-aminoethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide
CID 62830096
N-[(4-cyanophenyl)methyl]-2,6-dimethylpyridine-3-carboxamide
CID 47283449
N-[[3-(bromomethyl)phenyl]methyl]-2-fluoro-4-hydroxybenzamide
CID 107677678
N-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide
CID 114313059
N-[[3-(bromomethyl)phenyl]methyl]-2-chloro-4-fluorobenzamide
CID 114312951
N-[[3-(bromomethyl)phenyl]methyl]-3,5-difluorobenzamide
CID 114313062

Frequently Asked Questions

What is the IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide?
The IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide (CID 114313153) is N-[[3-(bromomethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide.
What is the SMILES notation for N-[[3-(bromomethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide?
The canonical SMILES for N-[[3-(bromomethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide is Cc1ccc(C(=O)NCc2cccc(CBr)c2)c(C)n1.
What is the InChIKey of N-[[3-(bromomethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide?
The InChIKey is MNGMHJBQGOUQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-11-6-7-15(12(2)19-11)16(20)18-10-14-5-3-4-13(8-14)9-17/h3-8H,9-10H2,1-2H3,(H,18,20).
What are the key properties of N-[[3-(bromomethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide?
N-[[3-(bromomethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide has a molecular weight of 333.23 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(bromomethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 114313153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).