N-[2-(2,5-dimethylphenoxy)ethyl]-3-nitropyridin-2-amine

C15H17N3O3 — CID 5299030

IUPACN-[2-(2,5-dimethylphenoxy)ethyl]-3-nitropyridin-2-amine
SMILESCc1ccc(C)c(OCCNc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O3/c1-11-5-6-12(2)14(10-11)21-9-8-17-15-13(18(19)20)4-3-7-16-15/h3-7,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyAYJFKTROOGYFID-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.10
Rot. Bonds6

About N-[2-(2,5-dimethylphenoxy)ethyl]-3-nitropyridin-2-amine

N-[2-(2,5-dimethylphenoxy)ethyl]-3-nitropyridin-2-amine (PubChem CID 5299030) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-[2-(2,5-dimethylphenoxy)ethyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(2,5-dimethylphenoxy)ethyl]-3-nitropyridin-2-amine
PubChem CID5299030
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC NameN-[2-(2,5-dimethylphenoxy)ethyl]-3-nitropyridin-2-amine
SMILESCc1ccc(C)c(OCCNc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O3/c1-11-5-6-12(2)14(10-11)21-9-8-17-15-13(18(19)20)4-3-7-16-15/h3-7,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyAYJFKTROOGYFID-UHFFFAOYSA-N
XLogP3.10
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,5-dimethylphenoxy)ethyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[2-(2,5-dimethylphenoxy)ethyl]-3-nitropyridin-2-amine (CID 5299030) is N-[2-(2,5-dimethylphenoxy)ethyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[2-(2,5-dimethylphenoxy)ethyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[2-(2,5-dimethylphenoxy)ethyl]-3-nitropyridin-2-amine is Cc1ccc(C)c(OCCNc2ncccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2,5-dimethylphenoxy)ethyl]-3-nitropyridin-2-amine?
The InChIKey is AYJFKTROOGYFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-11-5-6-12(2)14(10-11)21-9-8-17-15-13(18(19)20)4-3-7-16-15/h3-7,10H,8-9H2,1-2H3,(H,16,17).
What are the key properties of N-[2-(2,5-dimethylphenoxy)ethyl]-3-nitropyridin-2-amine?
N-[2-(2,5-dimethylphenoxy)ethyl]-3-nitropyridin-2-amine has a molecular weight of 287.32 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylphenoxy)ethyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 5299030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).