1-(4-nitrophenyl)-N-(1,2-oxazol-3-ylmethyl)ethanamine

C12H13N3O3 — CID 79822798

IUPAC1-(4-nitrophenyl)-N-(1,2-oxazol-3-ylmethyl)ethanamine
SMILESCC(NCc1ccon1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O3/c1-9(13-8-11-6-7-18-14-11)10-2-4-12(5-3-10)15(16)17/h2-7,9,13H,8H2,1H3
InChIKeyMJMHXNVMRSOWJZ-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.43
Rot. Bonds5

About 1-(4-nitrophenyl)-N-(1,2-oxazol-3-ylmethyl)ethanamine

1-(4-nitrophenyl)-N-(1,2-oxazol-3-ylmethyl)ethanamine (PubChem CID 79822798) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-(1,2-oxazol-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-(1,2-oxazol-3-ylmethyl)ethanamine
PubChem CID79822798
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name1-(4-nitrophenyl)-N-(1,2-oxazol-3-ylmethyl)ethanamine
SMILESCC(NCc1ccon1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O3/c1-9(13-8-11-6-7-18-14-11)10-2-4-12(5-3-10)15(16)17/h2-7,9,13H,8H2,1H3
InChIKeyMJMHXNVMRSOWJZ-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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

4-nitro-N-(1,2-oxazol-3-ylmethyl)aniline
CID 79492288
1-(3,4-dimethylphenyl)-N-(1,2-oxazol-3-ylmethyl)ethanamine
CID 81171162
N-[(6-methyl-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 62995614
1-naphthalen-2-yl-N-(1,2-oxazol-3-ylmethyl)ethanamine
CID 79501678
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)ethanamine
CID 106370518
4-methyl-N-[1-(4-nitrophenyl)ethyl]pentan-1-amine
CID 54914062
3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 113260560
4-nitro-1-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine
CID 81170399
N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine
CID 43297240
N-[1-(4-nitrophenyl)ethyl]octan-1-amine
CID 115566762
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
N-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)ethanamine
CID 79822198

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-(1,2-oxazol-3-ylmethyl)ethanamine?
The IUPAC name of 1-(4-nitrophenyl)-N-(1,2-oxazol-3-ylmethyl)ethanamine (CID 79822798) is 1-(4-nitrophenyl)-N-(1,2-oxazol-3-ylmethyl)ethanamine.
What is the SMILES notation for 1-(4-nitrophenyl)-N-(1,2-oxazol-3-ylmethyl)ethanamine?
The canonical SMILES for 1-(4-nitrophenyl)-N-(1,2-oxazol-3-ylmethyl)ethanamine is CC(NCc1ccon1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-(1,2-oxazol-3-ylmethyl)ethanamine?
The InChIKey is MJMHXNVMRSOWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-9(13-8-11-6-7-18-14-11)10-2-4-12(5-3-10)15(16)17/h2-7,9,13H,8H2,1H3.
What are the key properties of 1-(4-nitrophenyl)-N-(1,2-oxazol-3-ylmethyl)ethanamine?
1-(4-nitrophenyl)-N-(1,2-oxazol-3-ylmethyl)ethanamine has a molecular weight of 247.25 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-(1,2-oxazol-3-ylmethyl)ethanamine is sourced from PubChem (CID 79822798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).