3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine

C13H14BrN3O3 — CID 104507839

IUPAC3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
SMILESCc1ccc(C(C)Nc2ncc([N+](=O)[O-])c(C)c2Br)o1
InChIInChI=1S/C13H14BrN3O3/c1-7-4-5-11(20-7)9(3)16-13-12(14)8(2)10(6-15-13)17(18)19/h4-6,9H,1-3H3,(H,15,16)
InChIKeyZCCBLLNJUZGMGD-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.14
Rot. Bonds4

About 3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine

3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine (PubChem CID 104507839) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
PubChem CID104507839
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
SMILESCc1ccc(C(C)Nc2ncc([N+](=O)[O-])c(C)c2Br)o1
InChIInChI=1S/C13H14BrN3O3/c1-7-4-5-11(20-7)9(3)16-13-12(14)8(2)10(6-15-13)17(18)19/h4-6,9H,1-3H3,(H,15,16)
InChIKeyZCCBLLNJUZGMGD-UHFFFAOYSA-N
XLogP4.14
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine
CID 61227487
3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 104507923
N-[1-(4-aminophenyl)ethyl]-3-bromo-4-methyl-5-nitropyridin-2-amine
CID 116650589
6-N-methyl-2-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 80800953
3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 62477045
5-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-4-nitropyridin-2-amine
CID 83268567
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 104507410
3-bromo-4-methyl-N-(5-methylhexan-2-yl)-5-nitropyridin-2-amine
CID 104508000
1-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-4-nitropyrazol-3-amine
CID 103079768
N-[(1R)-1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 30994278
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol
CID 104576427
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol
CID 104507854

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine (CID 104507839) is 3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine is Cc1ccc(C(C)Nc2ncc([N+](=O)[O-])c(C)c2Br)o1.
What is the InChIKey of 3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine?
The InChIKey is ZCCBLLNJUZGMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-7-4-5-11(20-7)9(3)16-13-12(14)8(2)10(6-15-13)17(18)19/h4-6,9H,1-3H3,(H,15,16).
What are the key properties of 3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine?
3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine has a molecular weight of 340.18 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 104507839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).