[1-[2-(3-nitrophenyl)ethyl]-1,4-azaborinan-4-yl]oxymethanamine

C13H20BN3O3 — CID 70315691

IUPAC[1-[2-(3-nitrophenyl)ethyl]-1,4-azaborinan-4-yl]oxymethanamine
SMILESNCOB1CCN(CCc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H20BN3O3/c15-11-20-14-5-8-16(9-6-14)7-4-12-2-1-3-13(10-12)17(18)19/h1-3,10H,4-9,11,15H2
InChIKeyIIVWMNGDRBNURO-UHFFFAOYSA-N
MW277.13 g/mol
LogP1.38
Rot. Bonds6

About [1-[2-(3-nitrophenyl)ethyl]-1,4-azaborinan-4-yl]oxymethanamine

[1-[2-(3-nitrophenyl)ethyl]-1,4-azaborinan-4-yl]oxymethanamine (PubChem CID 70315691) has the molecular formula C13H20BN3O3 and a molecular weight of 277.13 g/mol. Its IUPAC name is [1-[2-(3-nitrophenyl)ethyl]-1,4-azaborinan-4-yl]oxymethanamine.

Molecular Properties

Compound Name[1-[2-(3-nitrophenyl)ethyl]-1,4-azaborinan-4-yl]oxymethanamine
PubChem CID70315691
Molecular FormulaC13H20BN3O3
Molecular Weight277.13 g/mol
Exact Mass277.16
IUPAC Name[1-[2-(3-nitrophenyl)ethyl]-1,4-azaborinan-4-yl]oxymethanamine
SMILESNCOB1CCN(CCc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H20BN3O3/c15-11-20-14-5-8-16(9-6-14)7-4-12-2-1-3-13(10-12)17(18)19/h1-3,10H,4-9,11,15H2
InChIKeyIIVWMNGDRBNURO-UHFFFAOYSA-N
XLogP1.38
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [1-[2-(3-nitrophenyl)ethyl]-1,4-azaborinan-4-yl]oxymethanamine?
The IUPAC name of [1-[2-(3-nitrophenyl)ethyl]-1,4-azaborinan-4-yl]oxymethanamine (CID 70315691) is [1-[2-(3-nitrophenyl)ethyl]-1,4-azaborinan-4-yl]oxymethanamine.
What is the SMILES notation for [1-[2-(3-nitrophenyl)ethyl]-1,4-azaborinan-4-yl]oxymethanamine?
The canonical SMILES for [1-[2-(3-nitrophenyl)ethyl]-1,4-azaborinan-4-yl]oxymethanamine is NCOB1CCN(CCc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of [1-[2-(3-nitrophenyl)ethyl]-1,4-azaborinan-4-yl]oxymethanamine?
The InChIKey is IIVWMNGDRBNURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BN3O3/c15-11-20-14-5-8-16(9-6-14)7-4-12-2-1-3-13(10-12)17(18)19/h1-3,10H,4-9,11,15H2.
What are the key properties of [1-[2-(3-nitrophenyl)ethyl]-1,4-azaborinan-4-yl]oxymethanamine?
[1-[2-(3-nitrophenyl)ethyl]-1,4-azaborinan-4-yl]oxymethanamine has a molecular weight of 277.13 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-nitrophenyl)ethyl]-1,4-azaborinan-4-yl]oxymethanamine is sourced from PubChem (CID 70315691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).