1-[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine

C12H18N4O2 — CID 103976623

IUPAC1-[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine
SMILESCc1cc(N2CCC(C(C)N)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O2/c1-8-5-12(14-6-11(8)16(17)18)15-4-3-10(7-15)9(2)13/h5-6,9-10H,3-4,7,13H2,1-2H3
InChIKeyUCALGXHFANNVCW-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.47
Rot. Bonds3

About 1-[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine

1-[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine (PubChem CID 103976623) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine
PubChem CID103976623
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name1-[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine
SMILESCc1cc(N2CCC(C(C)N)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O2/c1-8-5-12(14-6-11(8)16(17)18)15-4-3-10(7-15)9(2)13/h5-6,9-10H,3-4,7,13H2,1-2H3
InChIKeyUCALGXHFANNVCW-UHFFFAOYSA-N
XLogP1.47
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.47
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

(3R)-N-ethyl-N-methyl-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-amine
CID 99791620
[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanamine
CID 79177007
1-[1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-3-yl]ethanamine
CID 114869616
1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79173009
1-[1-(4-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine
CID 113360794
(1-methylimidazol-2-yl)-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 133384407
1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid
CID 79174111
(4-chlorophenyl)-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]methanol
CID 133339156
[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl] carbamate
CID 155355830
[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 79176830
7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 59316236
1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 58056236

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine (CID 103976623) is 1-[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine is Cc1cc(N2CCC(C(C)N)C2)ncc1[N+](=O)[O-].
What is the InChIKey of 1-[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine?
The InChIKey is UCALGXHFANNVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-8-5-12(14-6-11(8)16(17)18)15-4-3-10(7-15)9(2)13/h5-6,9-10H,3-4,7,13H2,1-2H3.
What are the key properties of 1-[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine?
1-[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine has a molecular weight of 250.30 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 103976623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).