N-[(3-aminophenyl)methyl]-3-bromo-N-propan-2-ylpyridine-2-carboxamide

C16H18BrN3O — CID 107516858

IUPACN-[(3-aminophenyl)methyl]-3-bromo-N-propan-2-ylpyridine-2-carboxamide
SMILESCC(C)N(Cc1cccc(N)c1)C(=O)c1ncccc1Br
InChIInChI=1S/C16H18BrN3O/c1-11(2)20(10-12-5-3-6-13(18)9-12)16(21)15-14(17)7-4-8-19-15/h3-9,11H,10,18H2,1-2H3
InChIKeyZVYDFKWMCRPPCM-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.48
Rot. Bonds4

About N-[(3-aminophenyl)methyl]-3-bromo-N-propan-2-ylpyridine-2-carboxamide

N-[(3-aminophenyl)methyl]-3-bromo-N-propan-2-ylpyridine-2-carboxamide (PubChem CID 107516858) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-3-bromo-N-propan-2-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-3-bromo-N-propan-2-ylpyridine-2-carboxamide
PubChem CID107516858
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC NameN-[(3-aminophenyl)methyl]-3-bromo-N-propan-2-ylpyridine-2-carboxamide
SMILESCC(C)N(Cc1cccc(N)c1)C(=O)c1ncccc1Br
InChIInChI=1S/C16H18BrN3O/c1-11(2)20(10-12-5-3-6-13(18)9-12)16(21)15-14(17)7-4-8-19-15/h3-9,11H,10,18H2,1-2H3
InChIKeyZVYDFKWMCRPPCM-UHFFFAOYSA-N
XLogP3.48
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-aminophenyl)methyl]-6-methyl-N-propan-2-ylpyridine-3-carboxamide
CID 43460190
N-[(3-aminophenyl)methyl]-3-bromopyridine-2-carboxamide
CID 107516900
3-bromo-N-propan-2-yl-N-propylpyridine-2-carboxamide
CID 107517877
N-[(3-aminophenyl)methyl]-N-propan-2-ylpyridazine-4-carboxamide
CID 104669124
N-[(3-aminophenyl)methyl]-2,5-dibromo-N-propan-2-ylthiophene-3-carboxamide
CID 107959331
N-[(3-aminophenyl)methyl]-4-hydroxy-N-propan-2-ylbenzamide
CID 43460181
3-[(3-bromopyridine-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 107517011
N-[(3-aminophenyl)methyl]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 43460178
N-[(3-aminophenyl)methyl]-3-fluoro-N-propan-2-ylbenzamide
CID 43460200
N-[(3-aminophenyl)methyl]-N-propan-2-ylthiadiazole-4-carboxamide
CID 65214123
N-[(3-aminophenyl)methyl]-N-ethyl-3-methylpyridine-2-carboxamide
CID 62340614
3-[(3-aminophenyl)methyl-propan-2-ylamino]pyrazine-2-carboxamide
CID 62685321

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-3-bromo-N-propan-2-ylpyridine-2-carboxamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-3-bromo-N-propan-2-ylpyridine-2-carboxamide (CID 107516858) is N-[(3-aminophenyl)methyl]-3-bromo-N-propan-2-ylpyridine-2-carboxamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-3-bromo-N-propan-2-ylpyridine-2-carboxamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-3-bromo-N-propan-2-ylpyridine-2-carboxamide is CC(C)N(Cc1cccc(N)c1)C(=O)c1ncccc1Br.
What is the InChIKey of N-[(3-aminophenyl)methyl]-3-bromo-N-propan-2-ylpyridine-2-carboxamide?
The InChIKey is ZVYDFKWMCRPPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-11(2)20(10-12-5-3-6-13(18)9-12)16(21)15-14(17)7-4-8-19-15/h3-9,11H,10,18H2,1-2H3.
What are the key properties of N-[(3-aminophenyl)methyl]-3-bromo-N-propan-2-ylpyridine-2-carboxamide?
N-[(3-aminophenyl)methyl]-3-bromo-N-propan-2-ylpyridine-2-carboxamide has a molecular weight of 348.24 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-3-bromo-N-propan-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 107516858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).