1-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine

C13H20N4O2 — CID 81136189

IUPAC1-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine
SMILESCc1ccc([N+](=O)[O-])c(N2CCCCC2C(C)N)n1
InChIInChI=1S/C13H20N4O2/c1-9-6-7-12(17(18)19)13(15-9)16-8-4-3-5-11(16)10(2)14/h6-7,10-11H,3-5,8,14H2,1-2H3
InChIKeyBKBWJFQBFJODSG-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.00
Rot. Bonds3

About 1-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine

1-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine (PubChem CID 81136189) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine
PubChem CID81136189
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine
SMILESCc1ccc([N+](=O)[O-])c(N2CCCCC2C(C)N)n1
InChIInChI=1S/C13H20N4O2/c1-9-6-7-12(17(18)19)13(15-9)16-8-4-3-5-11(16)10(2)14/h6-7,10-11H,3-5,8,14H2,1-2H3
InChIKeyBKBWJFQBFJODSG-UHFFFAOYSA-N
XLogP2.00
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine?
The IUPAC name of 1-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine (CID 81136189) is 1-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine.
What is the SMILES notation for 1-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine?
The canonical SMILES for 1-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine is Cc1ccc([N+](=O)[O-])c(N2CCCCC2C(C)N)n1.
What is the InChIKey of 1-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine?
The InChIKey is BKBWJFQBFJODSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-9-6-7-12(17(18)19)13(15-9)16-8-4-3-5-11(16)10(2)14/h6-7,10-11H,3-5,8,14H2,1-2H3.
What are the key properties of 1-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine?
1-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine has a molecular weight of 264.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine is sourced from PubChem (CID 81136189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).