2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine

C14H20N2O4 — CID 106401992

IUPAC2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
SMILESC=CCCOCCNCc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C14H20N2O4/c1-3-4-8-20-9-7-15-11-12-10-13(16(17)18)5-6-14(12)19-2/h3,5-6,10,15H,1,4,7-9,11H2,2H3
InChIKeyPWVYGBDXHBTJPS-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.29
Rot. Bonds10

About 2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine

2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine (PubChem CID 106401992) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
PubChem CID106401992
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
SMILESC=CCCOCCNCc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C14H20N2O4/c1-3-4-8-20-9-7-15-11-12-10-13(16(17)18)5-6-14(12)19-2/h3,5-6,10,15H,1,4,7-9,11H2,2H3
InChIKeyPWVYGBDXHBTJPS-UHFFFAOYSA-N
XLogP2.29
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
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

2-methoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082616
2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl carbamate
CID 83210722
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
CID 43393003
2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
CID 106401328
4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine
CID 115518236
5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine
CID 115518854
N-[(5-bromo-2-nitrophenyl)methyl]-2-but-3-enoxyethanamine
CID 103859207
2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082654
N-(2-methoxyethyl)-2-(2-methoxy-5-nitrophenyl)ethanamine
CID 62550623
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83113340

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine?
The IUPAC name of 2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine (CID 106401992) is 2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine is C=CCCOCCNCc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of 2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine?
The InChIKey is PWVYGBDXHBTJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-4-8-20-9-7-15-11-12-10-13(16(17)18)5-6-14(12)19-2/h3,5-6,10,15H,1,4,7-9,11H2,2H3.
What are the key properties of 2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine?
2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine has a molecular weight of 280.32 g/mol, XLogP of 2.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 106401992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).