N-[2-(4-aminocyclohexyl)oxyethyl]-3-bromo-5-nitropyridin-4-amine

C13H19BrN4O3 — CID 103519602

IUPACN-[2-(4-aminocyclohexyl)oxyethyl]-3-bromo-5-nitropyridin-4-amine
SMILESNC1CCC(OCCNc2c(Br)cncc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19BrN4O3/c14-11-7-16-8-12(18(19)20)13(11)17-5-6-21-10-3-1-9(15)2-4-10/h7-10H,1-6,15H2,(H,16,17)
InChIKeyWTYUCHAWECFXGY-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.45
Rot. Bonds6

About N-[2-(4-aminocyclohexyl)oxyethyl]-3-bromo-5-nitropyridin-4-amine

N-[2-(4-aminocyclohexyl)oxyethyl]-3-bromo-5-nitropyridin-4-amine (PubChem CID 103519602) has the molecular formula C13H19BrN4O3 and a molecular weight of 359.22 g/mol. Its IUPAC name is N-[2-(4-aminocyclohexyl)oxyethyl]-3-bromo-5-nitropyridin-4-amine.

Molecular Properties

Compound NameN-[2-(4-aminocyclohexyl)oxyethyl]-3-bromo-5-nitropyridin-4-amine
PubChem CID103519602
Molecular FormulaC13H19BrN4O3
Molecular Weight359.22 g/mol
Exact Mass358.06
IUPAC NameN-[2-(4-aminocyclohexyl)oxyethyl]-3-bromo-5-nitropyridin-4-amine
SMILESNC1CCC(OCCNc2c(Br)cncc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19BrN4O3/c14-11-7-16-8-12(18(19)20)13(11)17-5-6-21-10-3-1-9(15)2-4-10/h7-10H,1-6,15H2,(H,16,17)
InChIKeyWTYUCHAWECFXGY-UHFFFAOYSA-N
XLogP2.45
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.45
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]-3-bromo-5-nitropyridin-4-amine?
The IUPAC name of N-[2-(4-aminocyclohexyl)oxyethyl]-3-bromo-5-nitropyridin-4-amine (CID 103519602) is N-[2-(4-aminocyclohexyl)oxyethyl]-3-bromo-5-nitropyridin-4-amine.
What is the SMILES notation for N-[2-(4-aminocyclohexyl)oxyethyl]-3-bromo-5-nitropyridin-4-amine?
The canonical SMILES for N-[2-(4-aminocyclohexyl)oxyethyl]-3-bromo-5-nitropyridin-4-amine is NC1CCC(OCCNc2c(Br)cncc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[2-(4-aminocyclohexyl)oxyethyl]-3-bromo-5-nitropyridin-4-amine?
The InChIKey is WTYUCHAWECFXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O3/c14-11-7-16-8-12(18(19)20)13(11)17-5-6-21-10-3-1-9(15)2-4-10/h7-10H,1-6,15H2,(H,16,17).
What are the key properties of N-[2-(4-aminocyclohexyl)oxyethyl]-3-bromo-5-nitropyridin-4-amine?
N-[2-(4-aminocyclohexyl)oxyethyl]-3-bromo-5-nitropyridin-4-amine has a molecular weight of 359.22 g/mol, XLogP of 2.45, 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]-3-bromo-5-nitropyridin-4-amine is sourced from PubChem (CID 103519602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).