3-nitro-N-(2-phenylethyl)pyridin-2-amine

C13H13N3O2 — CID 3739008

IUPAC3-nitro-N-(2-phenylethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1NCCc1ccccc1
InChIInChI=1S/C13H13N3O2/c17-16(18)12-7-4-9-14-13(12)15-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,14,15)
InChIKeyNYKXEFZUYFKCAW-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.64
Rot. Bonds5

About 3-nitro-N-(2-phenylethyl)pyridin-2-amine

3-nitro-N-(2-phenylethyl)pyridin-2-amine (PubChem CID 3739008) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-nitro-N-(2-phenylethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-nitro-N-(2-phenylethyl)pyridin-2-amine
PubChem CID3739008
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name3-nitro-N-(2-phenylethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1NCCc1ccccc1
InChIInChI=1S/C13H13N3O2/c17-16(18)12-7-4-9-14-13(12)15-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,14,15)
InChIKeyNYKXEFZUYFKCAW-UHFFFAOYSA-N
XLogP2.64
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-nitro-N-(2-phenylethyl)pyridin-2-amine?
The IUPAC name of 3-nitro-N-(2-phenylethyl)pyridin-2-amine (CID 3739008) is 3-nitro-N-(2-phenylethyl)pyridin-2-amine.
What is the SMILES notation for 3-nitro-N-(2-phenylethyl)pyridin-2-amine?
The canonical SMILES for 3-nitro-N-(2-phenylethyl)pyridin-2-amine is O=[N+]([O-])c1cccnc1NCCc1ccccc1.
What is the InChIKey of 3-nitro-N-(2-phenylethyl)pyridin-2-amine?
The InChIKey is NYKXEFZUYFKCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c17-16(18)12-7-4-9-14-13(12)15-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,14,15).
What are the key properties of 3-nitro-N-(2-phenylethyl)pyridin-2-amine?
3-nitro-N-(2-phenylethyl)pyridin-2-amine has a molecular weight of 243.27 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(2-phenylethyl)pyridin-2-amine is sourced from PubChem (CID 3739008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).