N-[[5-(4-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine

C13H15N3O3 — CID 65239538

IUPACN-[[5-(4-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnoc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N3O3/c1-9(2)14-7-11-8-15-19-13(11)10-3-5-12(6-4-10)16(17)18/h3-6,8-9,14H,7H2,1-2H3
InChIKeyJKUDOOMYDVGKDG-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.75
Rot. Bonds5

About N-[[5-(4-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine

N-[[5-(4-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine (PubChem CID 65239538) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-[[5-(4-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
PubChem CID65239538
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-[[5-(4-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnoc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N3O3/c1-9(2)14-7-11-8-15-19-13(11)10-3-5-12(6-4-10)16(17)18/h3-6,8-9,14H,7H2,1-2H3
InChIKeyJKUDOOMYDVGKDG-UHFFFAOYSA-N
XLogP2.75
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.75
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-[[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
CID 65239426
4-(chloromethyl)-5-(4-nitrophenyl)-1,2-oxazole
CID 65240202
N-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]propan-2-amine
CID 65240224
N-[(5-naphthalen-2-yl-1,2-oxazol-4-yl)methyl]propan-2-amine
CID 65239769
N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 62278641
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
2-methyl-N-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65181562
N-[[5-(2-methyl-5-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79484505
N-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine
CID 60853279
N-[[5-(1-benzothiophen-2-yl)-1,2-oxazol-4-yl]methyl]propan-2-amine
CID 114911177
N-[[5-(4-ethylphenyl)-1,2-oxazol-4-yl]methyl]ethanamine
CID 65239931
N-[[5-(4-propylphenyl)-1,2-oxazol-4-yl]methyl]ethanamine
CID 65240268

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(4-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine (CID 65239538) is N-[[5-(4-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(4-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(4-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cnoc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[5-(4-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine?
The InChIKey is JKUDOOMYDVGKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9(2)14-7-11-8-15-19-13(11)10-3-5-12(6-4-10)16(17)18/h3-6,8-9,14H,7H2,1-2H3.
What are the key properties of N-[[5-(4-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine?
N-[[5-(4-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine has a molecular weight of 261.28 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 65239538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).