[3-[2-(2-nitrophenyl)ethyl]oxolan-3-yl]methanamine

C13H18N2O3 — CID 65393225

IUPAC[3-[2-(2-nitrophenyl)ethyl]oxolan-3-yl]methanamine
SMILESNCC1(CCc2ccccc2[N+](=O)[O-])CCOC1
InChIInChI=1S/C13H18N2O3/c14-9-13(7-8-18-10-13)6-5-11-3-1-2-4-12(11)15(16)17/h1-4H,5-10,14H2
InChIKeyGPYPFFGQGDCOLY-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.89
Rot. Bonds5

About [3-[2-(2-nitrophenyl)ethyl]oxolan-3-yl]methanamine

[3-[2-(2-nitrophenyl)ethyl]oxolan-3-yl]methanamine (PubChem CID 65393225) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [3-[2-(2-nitrophenyl)ethyl]oxolan-3-yl]methanamine.

Molecular Properties

Compound Name[3-[2-(2-nitrophenyl)ethyl]oxolan-3-yl]methanamine
PubChem CID65393225
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[3-[2-(2-nitrophenyl)ethyl]oxolan-3-yl]methanamine
SMILESNCC1(CCc2ccccc2[N+](=O)[O-])CCOC1
InChIInChI=1S/C13H18N2O3/c14-9-13(7-8-18-10-13)6-5-11-3-1-2-4-12(11)15(16)17/h1-4H,5-10,14H2
InChIKeyGPYPFFGQGDCOLY-UHFFFAOYSA-N
XLogP1.89
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.89
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-[2-(2-nitrophenyl)ethyl]oxolan-3-yl]methanamine?
The IUPAC name of [3-[2-(2-nitrophenyl)ethyl]oxolan-3-yl]methanamine (CID 65393225) is [3-[2-(2-nitrophenyl)ethyl]oxolan-3-yl]methanamine.
What is the SMILES notation for [3-[2-(2-nitrophenyl)ethyl]oxolan-3-yl]methanamine?
The canonical SMILES for [3-[2-(2-nitrophenyl)ethyl]oxolan-3-yl]methanamine is NCC1(CCc2ccccc2[N+](=O)[O-])CCOC1.
What is the InChIKey of [3-[2-(2-nitrophenyl)ethyl]oxolan-3-yl]methanamine?
The InChIKey is GPYPFFGQGDCOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-9-13(7-8-18-10-13)6-5-11-3-1-2-4-12(11)15(16)17/h1-4H,5-10,14H2.
What are the key properties of [3-[2-(2-nitrophenyl)ethyl]oxolan-3-yl]methanamine?
[3-[2-(2-nitrophenyl)ethyl]oxolan-3-yl]methanamine has a molecular weight of 250.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-nitrophenyl)ethyl]oxolan-3-yl]methanamine is sourced from PubChem (CID 65393225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).