N-(4-bromo-3-methylphenyl)-3-(pyridin-4-ylmethylamino)propanamide

C16H18BrN3O — CID 109024054

IUPACN-(4-bromo-3-methylphenyl)-3-(pyridin-4-ylmethylamino)propanamide
SMILESCc1cc(NC(=O)CCNCc2ccncc2)ccc1Br
InChIInChI=1S/C16H18BrN3O/c1-12-10-14(2-3-15(12)17)20-16(21)6-9-19-11-13-4-7-18-8-5-13/h2-5,7-8,10,19H,6,9,11H2,1H3,(H,20,21)
InChIKeyJGZKOCAJZOAVGS-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.27
Rot. Bonds6

About N-(4-bromo-3-methylphenyl)-3-(pyridin-4-ylmethylamino)propanamide

N-(4-bromo-3-methylphenyl)-3-(pyridin-4-ylmethylamino)propanamide (PubChem CID 109024054) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-3-(pyridin-4-ylmethylamino)propanamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-3-(pyridin-4-ylmethylamino)propanamide
PubChem CID109024054
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC NameN-(4-bromo-3-methylphenyl)-3-(pyridin-4-ylmethylamino)propanamide
SMILESCc1cc(NC(=O)CCNCc2ccncc2)ccc1Br
InChIInChI=1S/C16H18BrN3O/c1-12-10-14(2-3-15(12)17)20-16(21)6-9-19-11-13-4-7-18-8-5-13/h2-5,7-8,10,19H,6,9,11H2,1H3,(H,20,21)
InChIKeyJGZKOCAJZOAVGS-UHFFFAOYSA-N
XLogP3.27
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylamino)acetamide
CID 108999660
N-(4-bromo-3-methylphenyl)-3-[(2-fluorophenyl)methylamino]propanamide
CID 109020973
3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466628
N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021226
N-(4-bromo-3-methylphenyl)-2-[(4-chlorophenyl)methylamino]acetamide
CID 108998182
4-amino-N-(4-bromo-3-methylphenyl)butanamide
CID 22692281
N-(4-bromo-3-methylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)amino]propanamide
CID 109042249
N-(4-bromo-3-methylphenyl)-3-(5-chloro-2-methylanilino)propanamide
CID 109038475
N-(4-bromo-3-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259353
N-(3,4-dimethylphenyl)-2-pyridin-4-ylacetamide
CID 110697303
N-(3,4-dichlorophenyl)-3-[(4-methylphenyl)methylamino]propanamide
CID 109020057
N-(3-bromo-4-methylphenyl)-3-[(2-methylphenyl)methylamino]propanamide
CID 109019343

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-3-(pyridin-4-ylmethylamino)propanamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-3-(pyridin-4-ylmethylamino)propanamide (CID 109024054) is N-(4-bromo-3-methylphenyl)-3-(pyridin-4-ylmethylamino)propanamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-3-(pyridin-4-ylmethylamino)propanamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-3-(pyridin-4-ylmethylamino)propanamide is Cc1cc(NC(=O)CCNCc2ccncc2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-3-(pyridin-4-ylmethylamino)propanamide?
The InChIKey is JGZKOCAJZOAVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-12-10-14(2-3-15(12)17)20-16(21)6-9-19-11-13-4-7-18-8-5-13/h2-5,7-8,10,19H,6,9,11H2,1H3,(H,20,21).
What are the key properties of N-(4-bromo-3-methylphenyl)-3-(pyridin-4-ylmethylamino)propanamide?
N-(4-bromo-3-methylphenyl)-3-(pyridin-4-ylmethylamino)propanamide has a molecular weight of 348.24 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-3-(pyridin-4-ylmethylamino)propanamide is sourced from PubChem (CID 109024054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).