N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methyl-3-nitropyridin-2-amine

C14H17N3O3 — CID 81138254

IUPACN-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methyl-3-nitropyridin-2-amine
SMILESCc1ccc([N+](=O)[O-])c(NC(C)c2cc(C)oc2C)n1
InChIInChI=1S/C14H17N3O3/c1-8-5-6-13(17(18)19)14(15-8)16-10(3)12-7-9(2)20-11(12)4/h5-7,10H,1-4H3,(H,15,16)
InChIKeyVHPNASAGKTUEEP-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.68
Rot. Bonds4

About N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methyl-3-nitropyridin-2-amine

N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methyl-3-nitropyridin-2-amine (PubChem CID 81138254) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methyl-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methyl-3-nitropyridin-2-amine
PubChem CID81138254
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methyl-3-nitropyridin-2-amine
SMILESCc1ccc([N+](=O)[O-])c(NC(C)c2cc(C)oc2C)n1
InChIInChI=1S/C14H17N3O3/c1-8-5-6-13(17(18)19)14(15-8)16-10(3)12-7-9(2)20-11(12)4/h5-7,10H,1-4H3,(H,15,16)
InChIKeyVHPNASAGKTUEEP-UHFFFAOYSA-N
XLogP3.68
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.68
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

2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80792924
3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 104507923
6-methyl-3-nitro-N-propan-2-ylpyridin-2-amine
CID 81138782
N-methyl-2-[(6-methyl-3-nitro-2-pyridinyl)amino]propanamide
CID 81139032
6-methyl-N-(2-methylpentan-3-yl)-3-nitropyridin-2-amine
CID 81138251
6-N-methyl-2-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 80800953
6-methyl-N-(2-methylpropyl)-3-nitropyridin-2-amine
CID 81138941
4-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methyl-1H-imidazole-4,5-diamine
CID 115000740
N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 63747162
2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80749841
2-methyl-6-[(6-methyl-3-nitro-2-pyridinyl)amino]heptanoic acid
CID 81139931
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methyl-1,3-benzothiazol-2-amine
CID 79142593

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methyl-3-nitropyridin-2-amine?
The IUPAC name of N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methyl-3-nitropyridin-2-amine (CID 81138254) is N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methyl-3-nitropyridin-2-amine.
What is the SMILES notation for N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methyl-3-nitropyridin-2-amine?
The canonical SMILES for N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methyl-3-nitropyridin-2-amine is Cc1ccc([N+](=O)[O-])c(NC(C)c2cc(C)oc2C)n1.
What is the InChIKey of N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methyl-3-nitropyridin-2-amine?
The InChIKey is VHPNASAGKTUEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-8-5-6-13(17(18)19)14(15-8)16-10(3)12-7-9(2)20-11(12)4/h5-7,10H,1-4H3,(H,15,16).
What are the key properties of N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methyl-3-nitropyridin-2-amine?
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methyl-3-nitropyridin-2-amine has a molecular weight of 275.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methyl-3-nitropyridin-2-amine is sourced from PubChem (CID 81138254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).