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

C12H13N3O3 — CID 65183195

IUPACN-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
SMILESCNCCc1ncc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H13N3O3/c1-13-6-5-12-14-8-11(18-12)9-3-2-4-10(7-9)15(16)17/h2-4,7-8,13H,5-6H2,1H3
InChIKeyHZFLVFOHMWAJLL-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.01
Rot. Bonds5

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

N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine (PubChem CID 65183195) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
PubChem CID65183195
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC NameN-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
SMILESCNCCc1ncc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H13N3O3/c1-13-6-5-12-14-8-11(18-12)9-3-2-4-10(7-9)15(16)17/h2-4,7-8,13H,5-6H2,1H3
InChIKeyHZFLVFOHMWAJLL-UHFFFAOYSA-N
XLogP2.01
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65178544
2-[5-(2-fluoro-4-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65183289
2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 65181972
N-methyl-2-[5-(3-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]ethanamine
CID 65182987
2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65182991
3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride
CID 120776131
2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole
CID 86953420
N-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine
CID 60841562
2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65182883
2-[5-(furan-2-yl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65183444

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine?
The IUPAC name of N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine (CID 65183195) is N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine.
What is the SMILES notation for N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine?
The canonical SMILES for N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine is CNCCc1ncc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine?
The InChIKey is HZFLVFOHMWAJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-13-6-5-12-14-8-11(18-12)9-3-2-4-10(7-9)15(16)17/h2-4,7-8,13H,5-6H2,1H3.
What are the key properties of N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine?
N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine has a molecular weight of 247.25 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine is sourced from PubChem (CID 65183195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).