N-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine

C14H20N2O3 — CID 103901284

IUPACN-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine
SMILESCC(NCc1ccccc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C14H20N2O3/c1-11(12-6-8-19-9-7-12)15-10-13-4-2-3-5-14(13)16(17)18/h2-5,11-12,15H,6-10H2,1H3
InChIKeyRSTQXVNZZPGSRB-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.50
Rot. Bonds5

About N-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine

N-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine (PubChem CID 103901284) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine
PubChem CID103901284
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC NameN-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine
SMILESCC(NCc1ccccc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C14H20N2O3/c1-11(12-6-8-19-9-7-12)15-10-13-4-2-3-5-14(13)16(17)18/h2-5,11-12,15H,6-10H2,1H3
InChIKeyRSTQXVNZZPGSRB-UHFFFAOYSA-N
XLogP2.50
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.50
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'}

Analyze N-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)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

(1R)-1-cyclohexyl-N-[(2-nitrophenyl)methyl]ethanamine
CID 81384906
(1S)-1-cyclopentyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349341
1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 62406103
(1R)-1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 81385412
2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
CID 124679742
N-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103768954
1-(oxan-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 103779552
methyl 2-[[1-(oxan-4-yl)ethylamino]methyl]benzoate
CID 103923703
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 104916362
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
N-[(2-nitrophenyl)methyl]pentan-3-amine
CID 28566580
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 81384533

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine?
The IUPAC name of N-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine (CID 103901284) is N-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine?
The canonical SMILES for N-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine is CC(NCc1ccccc1[N+](=O)[O-])C1CCOCC1.
What is the InChIKey of N-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine?
The InChIKey is RSTQXVNZZPGSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-11(12-6-8-19-9-7-12)15-10-13-4-2-3-5-14(13)16(17)18/h2-5,11-12,15H,6-10H2,1H3.
What are the key properties of N-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine?
N-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine has a molecular weight of 264.32 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine is sourced from PubChem (CID 103901284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).