N-[ethoxy-[(4-methyl-3-nitro-2-pyridinyl)oxy]phosphoryl]propan-2-amine

C11H18N3O5P — CID 73350515

IUPACN-[ethoxy-[(4-methyl-3-nitro-2-pyridinyl)oxy]phosphoryl]propan-2-amine
SMILESCCOP(=O)(NC(C)C)Oc1nccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N3O5P/c1-5-18-20(17,13-8(2)3)19-11-10(14(15)16)9(4)6-7-12-11/h6-8H,5H2,1-4H3,(H,13,17)
InChIKeyQPUNBAQNKNLHKF-UHFFFAOYSA-N
MW303.25 g/mol
LogP2.82
Rot. Bonds7

About N-[ethoxy-[(4-methyl-3-nitro-2-pyridinyl)oxy]phosphoryl]propan-2-amine

N-[ethoxy-[(4-methyl-3-nitro-2-pyridinyl)oxy]phosphoryl]propan-2-amine (PubChem CID 73350515) has the molecular formula C11H18N3O5P and a molecular weight of 303.25 g/mol. Its IUPAC name is N-[ethoxy-[(4-methyl-3-nitro-2-pyridinyl)oxy]phosphoryl]propan-2-amine.

Molecular Properties

Compound NameN-[ethoxy-[(4-methyl-3-nitro-2-pyridinyl)oxy]phosphoryl]propan-2-amine
PubChem CID73350515
Molecular FormulaC11H18N3O5P
Molecular Weight303.25 g/mol
Exact Mass303.10
IUPAC NameN-[ethoxy-[(4-methyl-3-nitro-2-pyridinyl)oxy]phosphoryl]propan-2-amine
SMILESCCOP(=O)(NC(C)C)Oc1nccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N3O5P/c1-5-18-20(17,13-8(2)3)19-11-10(14(15)16)9(4)6-7-12-11/h6-8H,5H2,1-4H3,(H,13,17)
InChIKeyQPUNBAQNKNLHKF-UHFFFAOYSA-N
XLogP2.82
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[ethoxy-[(4-methyl-3-nitro-2-pyridinyl)oxy]phosphoryl]propan-2-amine?
The IUPAC name of N-[ethoxy-[(4-methyl-3-nitro-2-pyridinyl)oxy]phosphoryl]propan-2-amine (CID 73350515) is N-[ethoxy-[(4-methyl-3-nitro-2-pyridinyl)oxy]phosphoryl]propan-2-amine.
What is the SMILES notation for N-[ethoxy-[(4-methyl-3-nitro-2-pyridinyl)oxy]phosphoryl]propan-2-amine?
The canonical SMILES for N-[ethoxy-[(4-methyl-3-nitro-2-pyridinyl)oxy]phosphoryl]propan-2-amine is CCOP(=O)(NC(C)C)Oc1nccc(C)c1[N+](=O)[O-].
What is the InChIKey of N-[ethoxy-[(4-methyl-3-nitro-2-pyridinyl)oxy]phosphoryl]propan-2-amine?
The InChIKey is QPUNBAQNKNLHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N3O5P/c1-5-18-20(17,13-8(2)3)19-11-10(14(15)16)9(4)6-7-12-11/h6-8H,5H2,1-4H3,(H,13,17).
What are the key properties of N-[ethoxy-[(4-methyl-3-nitro-2-pyridinyl)oxy]phosphoryl]propan-2-amine?
N-[ethoxy-[(4-methyl-3-nitro-2-pyridinyl)oxy]phosphoryl]propan-2-amine has a molecular weight of 303.25 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethoxy-[(4-methyl-3-nitro-2-pyridinyl)oxy]phosphoryl]propan-2-amine is sourced from PubChem (CID 73350515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).