2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine

C13H15N3O4 — CID 65181972

IUPAC2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
SMILESCOCCNCc1ncc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H15N3O4/c1-19-6-5-14-9-13-15-8-12(20-13)10-3-2-4-11(7-10)16(17)18/h2-4,7-8,14H,5-6,9H2,1H3
InChIKeyLXVDRYABMLRVDD-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.99
Rot. Bonds7

About 2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine

2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine (PubChem CID 65181972) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
PubChem CID65181972
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
SMILESCOCCNCc1ncc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H15N3O4/c1-19-6-5-14-9-13-15-8-12(20-13)10-3-2-4-11(7-10)16(17)18/h2-4,7-8,14H,5-6,9H2,1H3
InChIKeyLXVDRYABMLRVDD-UHFFFAOYSA-N
XLogP1.99
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65183195
N-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65182866
2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole
CID 43144288
N-[[5-(3,5-dibromophenyl)-1,3-oxazol-2-yl]methyl]-2-methoxyethanamine
CID 107975815
2-methoxy-N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62543721
N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 104785126
3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65178544
N-[[5-(2-fluoro-3-methylphenyl)-1,3-oxazol-2-yl]methyl]-2-methoxyethanamine
CID 81478772
N-[[5-(2-bromophenyl)-1,3-oxazol-2-yl]methyl]-2-methoxyethanamine
CID 65181215
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 106372327
2-methyl-N-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65181562
N-[[5-(3-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65183599

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine (CID 65181972) is 2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine is COCCNCc1ncc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine?
The InChIKey is LXVDRYABMLRVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-19-6-5-14-9-13-15-8-12(20-13)10-3-2-4-11(7-10)16(17)18/h2-4,7-8,14H,5-6,9H2,1H3.
What are the key properties of 2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine?
2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine has a molecular weight of 277.28 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 65181972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).