3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine

C15H24BrN3O2 — CID 104508088

IUPAC3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine
SMILESCCCCCC(C)(C)CNc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C15H24BrN3O2/c1-5-6-7-8-15(3,4)10-18-14-13(16)11(2)12(9-17-14)19(20)21/h9H,5-8,10H2,1-4H3,(H,17,18)
InChIKeyHDBSEJXMCWIUJR-UHFFFAOYSA-N
MW358.28 g/mol
LogP5.08
Rot. Bonds8

About 3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine

3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine (PubChem CID 104508088) has the molecular formula C15H24BrN3O2 and a molecular weight of 358.28 g/mol. Its IUPAC name is 3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine
PubChem CID104508088
Molecular FormulaC15H24BrN3O2
Molecular Weight358.28 g/mol
Exact Mass357.11
IUPAC Name3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine
SMILESCCCCCC(C)(C)CNc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C15H24BrN3O2/c1-5-6-7-8-15(3,4)10-18-14-13(16)11(2)12(9-17-14)19(20)21/h9H,5-8,10H2,1-4H3,(H,17,18)
InChIKeyHDBSEJXMCWIUJR-UHFFFAOYSA-N
XLogP5.08
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.28
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine (CID 104508088) is 3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine is CCCCCC(C)(C)CNc1ncc([N+](=O)[O-])c(C)c1Br.
What is the InChIKey of 3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine?
The InChIKey is HDBSEJXMCWIUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O2/c1-5-6-7-8-15(3,4)10-18-14-13(16)11(2)12(9-17-14)19(20)21/h9H,5-8,10H2,1-4H3,(H,17,18).
What are the key properties of 3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine?
3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine has a molecular weight of 358.28 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 104508088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).