N-[[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine

C14H17N3O3 — CID 65239426

IUPACN-[[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc(-c2oncc2CNC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-9(2)15-7-12-8-16-20-14(12)11-5-4-10(3)13(6-11)17(18)19/h4-6,8-9,15H,7H2,1-3H3
InChIKeySTENRZHOADHULR-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.06
Rot. Bonds5

About N-[[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine

N-[[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine (PubChem CID 65239426) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-[[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
PubChem CID65239426
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-[[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc(-c2oncc2CNC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-9(2)15-7-12-8-16-20-14(12)11-5-4-10(3)13(6-11)17(18)19/h4-6,8-9,15H,7H2,1-3H3
InChIKeySTENRZHOADHULR-UHFFFAOYSA-N
XLogP3.06
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.06
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-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
CID 65239538
N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79485569
5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid
CID 114317835
N-ethyl-1-[5-(4-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65181699
6-(4-methyl-3-nitrophenyl)pyridine-3-carbaldehyde
CID 24730308
2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79490632
1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732739
N-[[5-(2-methyl-5-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79484505
[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol
CID 79017270
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
CID 119138675
N-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine
CID 43201422

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine (CID 65239426) is N-[[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine is Cc1ccc(-c2oncc2CNC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine?
The InChIKey is STENRZHOADHULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9(2)15-7-12-8-16-20-14(12)11-5-4-10(3)13(6-11)17(18)19/h4-6,8-9,15H,7H2,1-3H3.
What are the key properties of N-[[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine?
N-[[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine has a molecular weight of 275.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 65239426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).