2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine

C14H20N2O4 — CID 63057045

IUPAC2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
SMILESC=C(C)COc1ccc(CNCCOC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-11(2)10-20-14-5-4-12(8-13(14)16(17)18)9-15-6-7-19-3/h4-5,8,15H,1,6-7,9-10H2,2-3H3
InChIKeyFVTRQSDBEGYWKW-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.29
Rot. Bonds9

About 2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine

2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine (PubChem CID 63057045) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
PubChem CID63057045
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
SMILESC=C(C)COc1ccc(CNCCOC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-11(2)10-20-14-5-4-12(8-13(14)16(17)18)9-15-6-7-19-3/h4-5,8,15H,1,6-7,9-10H2,2-3H3
InChIKeyFVTRQSDBEGYWKW-UHFFFAOYSA-N
XLogP2.29
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882941
N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine
CID 63060469
2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine
CID 114471629
N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine
CID 63055852
N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887
2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 63319465
N-[(4-cyclopentyloxy-3-nitrophenyl)methyl]-2-methoxyethanamine
CID 63058395
N-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 115699272
N-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882373
2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol
CID 63060105
N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 65365601
N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058393

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine (CID 63057045) is 2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine is C=C(C)COc1ccc(CNCCOC)cc1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine?
The InChIKey is FVTRQSDBEGYWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-11(2)10-20-14-5-4-12(8-13(14)16(17)18)9-15-6-7-19-3/h4-5,8,15H,1,6-7,9-10H2,2-3H3.
What are the key properties of 2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine?
2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine has a molecular weight of 280.32 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine is sourced from PubChem (CID 63057045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).