N-[2-(4-aminocyclohexyl)oxyethyl]-6-nitropyridin-3-amine

C13H20N4O3 — CID 63869519

IUPACN-[2-(4-aminocyclohexyl)oxyethyl]-6-nitropyridin-3-amine
SMILESNC1CCC(OCCNc2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C13H20N4O3/c14-10-1-4-12(5-2-10)20-8-7-15-11-3-6-13(16-9-11)17(18)19/h3,6,9-10,12,15H,1-2,4-5,7-8,14H2
InChIKeyUNLKDSHEEDDNIH-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.69
Rot. Bonds6

About N-[2-(4-aminocyclohexyl)oxyethyl]-6-nitropyridin-3-amine

N-[2-(4-aminocyclohexyl)oxyethyl]-6-nitropyridin-3-amine (PubChem CID 63869519) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-[2-(4-aminocyclohexyl)oxyethyl]-6-nitropyridin-3-amine.

Molecular Properties

Compound NameN-[2-(4-aminocyclohexyl)oxyethyl]-6-nitropyridin-3-amine
PubChem CID63869519
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC NameN-[2-(4-aminocyclohexyl)oxyethyl]-6-nitropyridin-3-amine
SMILESNC1CCC(OCCNc2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C13H20N4O3/c14-10-1-4-12(5-2-10)20-8-7-15-11-3-6-13(16-9-11)17(18)19/h3,6,9-10,12,15H,1-2,4-5,7-8,14H2
InChIKeyUNLKDSHEEDDNIH-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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Related Compounds

N-[2-(4-aminocyclohexyl)oxyethyl]-5-nitropyridin-2-amine
CID 63870865
N-cyclopropyl-N'-(6-nitro-3-pyridinyl)ethane-1,2-diamine
CID 62664493
N-[2-(4-aminocyclohexyl)oxyethyl]-3-nitropyridin-2-amine
CID 63870698
6-nitro-N-(oxan-4-ylmethyl)pyridin-3-amine
CID 63713128
N-[3-(2-methylpropoxy)propyl]-6-nitropyridin-3-amine
CID 103604292
N-(3-methoxypropyl)-6-nitropyridin-3-amine
CID 60631644
N-[2-(4-aminocyclohexyl)oxyethyl]-3-bromo-5-nitropyridin-4-amine
CID 103519602
N-methyl-N'-(6-nitro-3-pyridinyl)ethane-1,2-diamine
CID 62658550
N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 60964997
N-[2-(4-aminocyclohexyl)oxyethyl]-2-methylpyridin-4-amine
CID 113482690
6-nitro-N-(4,4,4-trifluorobutyl)pyridin-3-amine
CID 79040122
1-cyclopropyl-N-(6-nitro-3-pyridinyl)ethane-1,2-diamine
CID 65189039

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminocyclohexyl)oxyethyl]-6-nitropyridin-3-amine?
The IUPAC name of N-[2-(4-aminocyclohexyl)oxyethyl]-6-nitropyridin-3-amine (CID 63869519) is N-[2-(4-aminocyclohexyl)oxyethyl]-6-nitropyridin-3-amine.
What is the SMILES notation for N-[2-(4-aminocyclohexyl)oxyethyl]-6-nitropyridin-3-amine?
The canonical SMILES for N-[2-(4-aminocyclohexyl)oxyethyl]-6-nitropyridin-3-amine is NC1CCC(OCCNc2ccc([N+](=O)[O-])nc2)CC1.
What is the InChIKey of N-[2-(4-aminocyclohexyl)oxyethyl]-6-nitropyridin-3-amine?
The InChIKey is UNLKDSHEEDDNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c14-10-1-4-12(5-2-10)20-8-7-15-11-3-6-13(16-9-11)17(18)19/h3,6,9-10,12,15H,1-2,4-5,7-8,14H2.
What are the key properties of N-[2-(4-aminocyclohexyl)oxyethyl]-6-nitropyridin-3-amine?
N-[2-(4-aminocyclohexyl)oxyethyl]-6-nitropyridin-3-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]-6-nitropyridin-3-amine is sourced from PubChem (CID 63869519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).