4-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyridin-2-amine

C17H22N4O3 — CID 133343420

IUPAC4-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyridin-2-amine
SMILESCc1ccc(C(CNc2cc(C)c([N+](=O)[O-])cn2)N2CCCC2)o1
InChIInChI=1S/C17H22N4O3/c1-12-9-17(18-10-14(12)21(22)23)19-11-15(20-7-3-4-8-20)16-6-5-13(2)24-16/h5-6,9-10,15H,3-4,7-8,11H2,1-2H3,(H,18,19)
InChIKeyUJROCMBMZHETAU-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.45
Rot. Bonds6

About 4-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyridin-2-amine

4-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyridin-2-amine (PubChem CID 133343420) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name4-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyridin-2-amine
PubChem CID133343420
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name4-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyridin-2-amine
SMILESCc1ccc(C(CNc2cc(C)c([N+](=O)[O-])cn2)N2CCCC2)o1
InChIInChI=1S/C17H22N4O3/c1-12-9-17(18-10-14(12)21(22)23)19-11-15(20-7-3-4-8-20)16-6-5-13(2)24-16/h5-6,9-10,15H,3-4,7-8,11H2,1-2H3,(H,18,19)
InChIKeyUJROCMBMZHETAU-UHFFFAOYSA-N
XLogP3.45
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-methyl-5-nitro-N-(2-piperidin-1-ylpropyl)pyridin-2-amine
CID 79173745
N-[(2R)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-nitropyridin-2-amine
CID 31882355
N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-nitroaniline
CID 134032103
4-methyl-N-(2-methylbutyl)-5-nitropyridin-2-amine
CID 79176219
4-methyl-5-nitro-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 79173840
6-(3,5-dimethylpyrazol-1-yl)-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]pyrazin-2-amine
CID 133284960
4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 79176132
5-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-nitropyridin-2-amine
CID 83266893
5-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-4-nitropyridin-2-amine
CID 83268567
4-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitropyridin-2-amine
CID 115669034
N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-4-methyl-5-nitropyridin-2-amine
CID 124505464
2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 79176232

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyridin-2-amine?
The IUPAC name of 4-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyridin-2-amine (CID 133343420) is 4-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 4-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyridin-2-amine?
The canonical SMILES for 4-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyridin-2-amine is Cc1ccc(C(CNc2cc(C)c([N+](=O)[O-])cn2)N2CCCC2)o1.
What is the InChIKey of 4-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyridin-2-amine?
The InChIKey is UJROCMBMZHETAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-12-9-17(18-10-14(12)21(22)23)19-11-15(20-7-3-4-8-20)16-6-5-13(2)24-16/h5-6,9-10,15H,3-4,7-8,11H2,1-2H3,(H,18,19).
What are the key properties of 4-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyridin-2-amine?
4-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyridin-2-amine has a molecular weight of 330.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 133343420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).