N-[2-(4-aminocyclohexyl)oxyethyl]-5-nitropyridin-2-amine

C13H20N4O3 — CID 63870865

IUPACN-[2-(4-aminocyclohexyl)oxyethyl]-5-nitropyridin-2-amine
SMILESNC1CCC(OCCNc2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C13H20N4O3/c14-10-1-4-12(5-2-10)20-8-7-15-13-6-3-11(9-16-13)17(18)19/h3,6,9-10,12H,1-2,4-5,7-8,14H2,(H,15,16)
InChIKeyOTSAYNMJOIEBTE-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.69
Rot. Bonds6

About N-[2-(4-aminocyclohexyl)oxyethyl]-5-nitropyridin-2-amine

N-[2-(4-aminocyclohexyl)oxyethyl]-5-nitropyridin-2-amine (PubChem CID 63870865) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-[2-(4-aminocyclohexyl)oxyethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(4-aminocyclohexyl)oxyethyl]-5-nitropyridin-2-amine
PubChem CID63870865
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC NameN-[2-(4-aminocyclohexyl)oxyethyl]-5-nitropyridin-2-amine
SMILESNC1CCC(OCCNc2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C13H20N4O3/c14-10-1-4-12(5-2-10)20-8-7-15-13-6-3-11(9-16-13)17(18)19/h3,6,9-10,12H,1-2,4-5,7-8,14H2,(H,15,16)
InChIKeyOTSAYNMJOIEBTE-UHFFFAOYSA-N
XLogP1.69
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[2-(4-aminocyclohexyl)oxyethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[2-(4-aminocyclohexyl)oxyethyl]-5-nitropyridin-2-amine (CID 63870865) is N-[2-(4-aminocyclohexyl)oxyethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[2-(4-aminocyclohexyl)oxyethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[2-(4-aminocyclohexyl)oxyethyl]-5-nitropyridin-2-amine is NC1CCC(OCCNc2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of N-[2-(4-aminocyclohexyl)oxyethyl]-5-nitropyridin-2-amine?
The InChIKey is OTSAYNMJOIEBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c14-10-1-4-12(5-2-10)20-8-7-15-13-6-3-11(9-16-13)17(18)19/h3,6,9-10,12H,1-2,4-5,7-8,14H2,(H,15,16).
What are the key properties of N-[2-(4-aminocyclohexyl)oxyethyl]-5-nitropyridin-2-amine?
N-[2-(4-aminocyclohexyl)oxyethyl]-5-nitropyridin-2-amine has a molecular weight of 280.33 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminocyclohexyl)oxyethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 63870865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).