2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-4-carboxamide

C16H18BrN3O — CID 103752068

IUPAC2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-4-carboxamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)c1ccnc(Br)c1
InChIInChI=1S/C16H18BrN3O/c1-19(2)14-6-4-12(5-7-14)11-20(3)16(21)13-8-9-18-15(17)10-13/h4-10H,11H2,1-3H3
InChIKeyPKZBHJBBGJSRBO-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.18
Rot. Bonds4

About 2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-4-carboxamide

2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-4-carboxamide (PubChem CID 103752068) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-4-carboxamide
PubChem CID103752068
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-4-carboxamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)c1ccnc(Br)c1
InChIInChI=1S/C16H18BrN3O/c1-19(2)14-6-4-12(5-7-14)11-20(3)16(21)13-8-9-18-15(17)10-13/h4-10H,11H2,1-3H3
InChIKeyPKZBHJBBGJSRBO-UHFFFAOYSA-N
XLogP3.18
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(4-fluorophenyl)methyl]-N-methylpyridine-4-carboxamide
CID 103753880
2-bromo-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylpyridine-4-carboxamide
CID 103801002
2-bromo-N-methyl-N-prop-2-enylpyridine-4-carboxamide
CID 104952950
2-bromo-N-[(2,4-dimethylphenyl)methyl]-N-methylpyridine-4-carboxamide
CID 103753955
N-[(4-bromophenyl)methyl]-2-hydrazinyl-N-methylpyridine-4-carboxamide
CID 62243894
2-bromo-N-methyl-N-[2-(methylamino)ethyl]pyridine-4-carboxamide
CID 103885127
N-[[4-(aminomethyl)phenyl]methyl]-N,2-dimethylpyridine-4-carboxamide
CID 106752310
2-bromo-N-[(4-chloro-1-methylpyrrol-2-yl)methyl]-N-methylpyridine-4-carboxamide
CID 166404983
2-(aminomethyl)-N-methyl-N-[(4-methylphenyl)methyl]pyridine-4-carboxamide
CID 114325571
N-benzyl-2-iodo-N-methylpyridine-4-carboxamide
CID 141379773
4-[(4-chlorophenyl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 115730122
N-methyl-2-(methylamino)-N-[(4-methylphenyl)methyl]pyridine-4-carboxamide
CID 62170882

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-4-carboxamide?
The IUPAC name of 2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-4-carboxamide (CID 103752068) is 2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-4-carboxamide is CN(Cc1ccc(N(C)C)cc1)C(=O)c1ccnc(Br)c1.
What is the InChIKey of 2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-4-carboxamide?
The InChIKey is PKZBHJBBGJSRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-19(2)14-6-4-12(5-7-14)11-20(3)16(21)13-8-9-18-15(17)10-13/h4-10H,11H2,1-3H3.
What are the key properties of 2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-4-carboxamide?
2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-4-carboxamide has a molecular weight of 348.24 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 103752068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).