N-[2-(3-methylphenoxy)ethyl]-3-nitropyridin-2-amine

C14H15N3O3 — CID 5298233

IUPACN-[2-(3-methylphenoxy)ethyl]-3-nitropyridin-2-amine
SMILESCc1cccc(OCCNc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O3/c1-11-4-2-5-12(10-11)20-9-8-16-14-13(17(18)19)6-3-7-15-14/h2-7,10H,8-9H2,1H3,(H,15,16)
InChIKeyOXUPMOUUVLYCOI-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.79
Rot. Bonds6

About N-[2-(3-methylphenoxy)ethyl]-3-nitropyridin-2-amine

N-[2-(3-methylphenoxy)ethyl]-3-nitropyridin-2-amine (PubChem CID 5298233) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethyl]-3-nitropyridin-2-amine
PubChem CID5298233
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC NameN-[2-(3-methylphenoxy)ethyl]-3-nitropyridin-2-amine
SMILESCc1cccc(OCCNc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O3/c1-11-4-2-5-12(10-11)20-9-8-16-14-13(17(18)19)6-3-7-15-14/h2-7,10H,8-9H2,1H3,(H,15,16)
InChIKeyOXUPMOUUVLYCOI-UHFFFAOYSA-N
XLogP2.79
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.79
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-(3-methylphenoxy)ethyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[2-(3-methylphenoxy)ethyl]-3-nitropyridin-2-amine (CID 5298233) is N-[2-(3-methylphenoxy)ethyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[2-(3-methylphenoxy)ethyl]-3-nitropyridin-2-amine is Cc1cccc(OCCNc2ncccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethyl]-3-nitropyridin-2-amine?
The InChIKey is OXUPMOUUVLYCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-11-4-2-5-12(10-11)20-9-8-16-14-13(17(18)19)6-3-7-15-14/h2-7,10H,8-9H2,1H3,(H,15,16).
What are the key properties of N-[2-(3-methylphenoxy)ethyl]-3-nitropyridin-2-amine?
N-[2-(3-methylphenoxy)ethyl]-3-nitropyridin-2-amine has a molecular weight of 273.29 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 5298233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).