N-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine

C13H12BrN3O2 — CID 107584873

IUPACN-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine
SMILESCc1cncc(NCc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H12BrN3O2/c1-9-4-12(8-15-6-9)16-7-10-2-3-11(14)5-13(10)17(18)19/h2-6,8,16H,7H2,1H3
InChIKeyOOFPOXRZWOGQMD-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.67
Rot. Bonds4

About N-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine

N-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine (PubChem CID 107584873) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine
PubChem CID107584873
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine
SMILESCc1cncc(NCc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H12BrN3O2/c1-9-4-12(8-15-6-9)16-7-10-2-3-11(14)5-13(10)17(18)19/h2-6,8,16H,7H2,1H3
InChIKeyOOFPOXRZWOGQMD-UHFFFAOYSA-N
XLogP3.67
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
CID 114381023
N-[(4-bromo-3-nitrophenyl)methyl]-5-methylpyridin-3-amine
CID 103824089
5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700650
1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114699049
4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid
CID 114385557
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline
CID 114381370
2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
CID 114381168
N-[(4-bromo-2-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 114385543
2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline
CID 114381444
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline
CID 103585093
N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 114381464

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine (CID 107584873) is N-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine is Cc1cncc(NCc2ccc(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine?
The InChIKey is OOFPOXRZWOGQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-9-4-12(8-15-6-9)16-7-10-2-3-11(14)5-13(10)17(18)19/h2-6,8,16H,7H2,1H3.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine?
N-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine has a molecular weight of 322.16 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine is sourced from PubChem (CID 107584873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).