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

C15H22N2O4 — CID 114471629

IUPAC2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine
SMILESC=C(C)CCOc1cc(CNCCOC)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-12(2)6-8-21-15-10-13(11-16-7-9-20-3)4-5-14(15)17(18)19/h4-5,10,16H,1,6-9,11H2,2-3H3
InChIKeyWRZKMIBOIYDINE-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.68
Rot. Bonds10

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

2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine (PubChem CID 114471629) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine
PubChem CID114471629
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine
SMILESC=C(C)CCOc1cc(CNCCOC)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-12(2)6-8-21-15-10-13(11-16-7-9-20-3)4-5-14(15)17(18)19/h4-5,10,16H,1,6-9,11H2,2-3H3
InChIKeyWRZKMIBOIYDINE-UHFFFAOYSA-N
XLogP2.68
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.68
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'}

Analyze 2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine with MolForge

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Related Compounds

2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol
CID 63060105
N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine
CID 63060469
2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 63057045
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine
CID 104647009
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine
CID 63055852
2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile
CID 63058860
6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol
CID 107702531
N-[[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
CID 62116392
N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine
CID 55041393
N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
CID 62116916
N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine (CID 114471629) is 2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine is C=C(C)CCOc1cc(CNCCOC)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine?
The InChIKey is WRZKMIBOIYDINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-12(2)6-8-21-15-10-13(11-16-7-9-20-3)4-5-14(15)17(18)19/h4-5,10,16H,1,6-9,11H2,2-3H3.
What are the key properties of 2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine?
2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine has a molecular weight of 294.35 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine is sourced from PubChem (CID 114471629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).