3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine

C13H20BrN3O2 — CID 104507868

IUPAC3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine
SMILESCCCCCC(C)Nc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C13H20BrN3O2/c1-4-5-6-7-9(2)16-13-12(14)10(3)11(8-15-13)17(18)19/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyWSCHAGFNZGAVBG-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.44
Rot. Bonds7

About 3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine

3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine (PubChem CID 104507868) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine
PubChem CID104507868
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine
SMILESCCCCCC(C)Nc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C13H20BrN3O2/c1-4-5-6-7-9(2)16-13-12(14)10(3)11(8-15-13)17(18)19/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyWSCHAGFNZGAVBG-UHFFFAOYSA-N
XLogP4.44
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.44
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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Related Compounds

3-bromo-4-methyl-N-(5-methylhexan-2-yl)-5-nitropyridin-2-amine
CID 104508000
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 113420641
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 113428647
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol
CID 104576427
3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine
CID 104576433
3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine
CID 104508088
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 104507410
3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine
CID 104576590
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol
CID 104507854
3-bromo-N-hexan-2-yl-5-nitropyridin-2-amine
CID 79534618
2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 104507901
3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 104507839

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine (CID 104507868) is 3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine is CCCCCC(C)Nc1ncc([N+](=O)[O-])c(C)c1Br.
What is the InChIKey of 3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine?
The InChIKey is WSCHAGFNZGAVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-4-5-6-7-9(2)16-13-12(14)10(3)11(8-15-13)17(18)19/h8-9H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine?
3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine has a molecular weight of 330.23 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 104507868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).