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

C14H16BrN3O3 — CID 104507923

IUPAC3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(C(C)Nc2ncc([N+](=O)[O-])c(C)c2Br)c(C)o1
InChIInChI=1S/C14H16BrN3O3/c1-7-5-11(10(4)21-7)9(3)17-14-13(15)8(2)12(6-16-14)18(19)20/h5-6,9H,1-4H3,(H,16,17)
InChIKeyHNPKMOMNPDEOTN-UHFFFAOYSA-N
MW354.20 g/mol
LogP4.44
Rot. Bonds4

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

3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine (PubChem CID 104507923) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
PubChem CID104507923
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(C(C)Nc2ncc([N+](=O)[O-])c(C)c2Br)c(C)o1
InChIInChI=1S/C14H16BrN3O3/c1-7-5-11(10(4)21-7)9(3)17-14-13(15)8(2)12(6-16-14)18(19)20/h5-6,9H,1-4H3,(H,16,17)
InChIKeyHNPKMOMNPDEOTN-UHFFFAOYSA-N
XLogP4.44
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 54.44
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

3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 104507839
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methyl-3-nitropyridin-2-amine
CID 81138254
2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80792924
N-[1-(4-aminophenyl)ethyl]-3-bromo-4-methyl-5-nitropyridin-2-amine
CID 116650589
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
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
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 113420641
5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine
CID 61227487
3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine
CID 104507868
3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine
CID 104576590

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine (CID 104507923) is 3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine is Cc1cc(C(C)Nc2ncc([N+](=O)[O-])c(C)c2Br)c(C)o1.
What is the InChIKey of 3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine?
The InChIKey is HNPKMOMNPDEOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c1-7-5-11(10(4)21-7)9(3)17-14-13(15)8(2)12(6-16-14)18(19)20/h5-6,9H,1-4H3,(H,16,17).
What are the key properties of 3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine?
3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine has a molecular weight of 354.20 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 104507923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).