N-benzyl-N-(2-bromoethyl)-2-methylpyridine-3-carboxamide

C16H17BrN2O — CID 80661556

IUPACN-benzyl-N-(2-bromoethyl)-2-methylpyridine-3-carboxamide
SMILESCc1ncccc1C(=O)N(CCBr)Cc1ccccc1
InChIInChI=1S/C16H17BrN2O/c1-13-15(8-5-10-18-13)16(20)19(11-9-17)12-14-6-3-2-4-7-14/h2-8,10H,9,11-12H2,1H3
InChIKeyDBQHKRXKYKQRKI-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.43
Rot. Bonds5

About N-benzyl-N-(2-bromoethyl)-2-methylpyridine-3-carboxamide

N-benzyl-N-(2-bromoethyl)-2-methylpyridine-3-carboxamide (PubChem CID 80661556) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is N-benzyl-N-(2-bromoethyl)-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(2-bromoethyl)-2-methylpyridine-3-carboxamide
PubChem CID80661556
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC NameN-benzyl-N-(2-bromoethyl)-2-methylpyridine-3-carboxamide
SMILESCc1ncccc1C(=O)N(CCBr)Cc1ccccc1
InChIInChI=1S/C16H17BrN2O/c1-13-15(8-5-10-18-13)16(20)19(11-9-17)12-14-6-3-2-4-7-14/h2-8,10H,9,11-12H2,1H3
InChIKeyDBQHKRXKYKQRKI-UHFFFAOYSA-N
XLogP3.43
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzyl-N-(2-bromoethyl)-2-methylpyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-N-(2-bromoethyl)-5-chloro-2-methylbenzamide
CID 82875926
N-benzyl-N-(2-bromoethyl)-2-fluoro-4-methylbenzamide
CID 80656052
N-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 80661970
N-benzyl-N-(2-chloroethyl)-2-methoxypyridine-3-carboxamide
CID 63390573
N-benzyl-N-(2-bromoethyl)-1,3-thiazole-4-carboxamide
CID 80662159
N-benzyl-N-(2-bromoethyl)-4-hydroxybenzamide
CID 80663058
N-benzyl-N-(2-bromoethyl)-2,5-difluorobenzamide
CID 80655955
N-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)pyridine-3-carboxamide
CID 46993924
N-(3-amino-3-oxopropyl)-N-benzyl-2-methoxypyridine-3-carboxamide
CID 134003290
N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide
CID 80656055
5-amino-N-benzyl-2-methyl-N-propylpyridine-3-carboxamide
CID 61040072
N-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-amine
CID 80675179

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-bromoethyl)-2-methylpyridine-3-carboxamide?
The IUPAC name of N-benzyl-N-(2-bromoethyl)-2-methylpyridine-3-carboxamide (CID 80661556) is N-benzyl-N-(2-bromoethyl)-2-methylpyridine-3-carboxamide.
What is the SMILES notation for N-benzyl-N-(2-bromoethyl)-2-methylpyridine-3-carboxamide?
The canonical SMILES for N-benzyl-N-(2-bromoethyl)-2-methylpyridine-3-carboxamide is Cc1ncccc1C(=O)N(CCBr)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-bromoethyl)-2-methylpyridine-3-carboxamide?
The InChIKey is DBQHKRXKYKQRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-13-15(8-5-10-18-13)16(20)19(11-9-17)12-14-6-3-2-4-7-14/h2-8,10H,9,11-12H2,1H3.
What are the key properties of N-benzyl-N-(2-bromoethyl)-2-methylpyridine-3-carboxamide?
N-benzyl-N-(2-bromoethyl)-2-methylpyridine-3-carboxamide has a molecular weight of 333.23 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-bromoethyl)-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 80661556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).