2-(4-nitrophenoxy)-N-(oxan-3-ylmethyl)ethanamine

C14H20N2O4 — CID 61032109

IUPAC2-(4-nitrophenoxy)-N-(oxan-3-ylmethyl)ethanamine
SMILESO=[N+]([O-])c1ccc(OCCNCC2CCCOC2)cc1
InChIInChI=1S/C14H20N2O4/c17-16(18)13-3-5-14(6-4-13)20-9-7-15-10-12-2-1-8-19-11-12/h3-6,12,15H,1-2,7-11H2
InChIKeyMOZDKCZZXJEOQS-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.99
Rot. Bonds7

About 2-(4-nitrophenoxy)-N-(oxan-3-ylmethyl)ethanamine

2-(4-nitrophenoxy)-N-(oxan-3-ylmethyl)ethanamine (PubChem CID 61032109) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-N-(oxan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-N-(oxan-3-ylmethyl)ethanamine
PubChem CID61032109
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-(4-nitrophenoxy)-N-(oxan-3-ylmethyl)ethanamine
SMILESO=[N+]([O-])c1ccc(OCCNCC2CCCOC2)cc1
InChIInChI=1S/C14H20N2O4/c17-16(18)13-3-5-14(6-4-13)20-9-7-15-10-12-2-1-8-19-11-12/h3-6,12,15H,1-2,7-11H2
InChIKeyMOZDKCZZXJEOQS-UHFFFAOYSA-N
XLogP1.99
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.99
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'}

Analyze 2-(4-nitrophenoxy)-N-(oxan-3-ylmethyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(oxan-3-ylmethyl)-3-phenoxypropan-1-amine
CID 62935741
2-cyclopentyloxy-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 63828920
4-[[2-(4-nitrophenoxy)ethylamino]methyl]oxan-4-ol
CID 81133606
2,4-dinitro-N-(oxan-3-ylmethyl)aniline
CID 47292421
N-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid
CID 2949061
2-fluoro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 54906134
2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020966
1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725
N-[(1-methylcyclopentyl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 63823349
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
5-nitro-2-(oxan-3-ylmethylamino)benzonitrile
CID 47292423
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-N-(oxan-3-ylmethyl)ethanamine?
The IUPAC name of 2-(4-nitrophenoxy)-N-(oxan-3-ylmethyl)ethanamine (CID 61032109) is 2-(4-nitrophenoxy)-N-(oxan-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(4-nitrophenoxy)-N-(oxan-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(4-nitrophenoxy)-N-(oxan-3-ylmethyl)ethanamine is O=[N+]([O-])c1ccc(OCCNCC2CCCOC2)cc1.
What is the InChIKey of 2-(4-nitrophenoxy)-N-(oxan-3-ylmethyl)ethanamine?
The InChIKey is MOZDKCZZXJEOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c17-16(18)13-3-5-14(6-4-13)20-9-7-15-10-12-2-1-8-19-11-12/h3-6,12,15H,1-2,7-11H2.
What are the key properties of 2-(4-nitrophenoxy)-N-(oxan-3-ylmethyl)ethanamine?
2-(4-nitrophenoxy)-N-(oxan-3-ylmethyl)ethanamine has a molecular weight of 280.32 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-N-(oxan-3-ylmethyl)ethanamine is sourced from PubChem (CID 61032109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).