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

C14H17N3O3 — CID 65453927

IUPACN-[[2-(5-methyl-2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc([N+](=O)[O-])c(-c2nc(CNC(C)C)co2)c1
InChIInChI=1S/C14H17N3O3/c1-9(2)15-7-11-8-20-14(16-11)12-6-10(3)4-5-13(12)17(18)19/h4-6,8-9,15H,7H2,1-3H3
InChIKeyQTKXNLVFVPFMPV-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.06
Rot. Bonds5

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

N-[[2-(5-methyl-2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine (PubChem CID 65453927) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-[[2-(5-methyl-2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(5-methyl-2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
PubChem CID65453927
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-[[2-(5-methyl-2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc([N+](=O)[O-])c(-c2nc(CNC(C)C)co2)c1
InChIInChI=1S/C14H17N3O3/c1-9(2)15-7-11-8-20-14(16-11)12-6-10(3)4-5-13(12)17(18)19/h4-6,8-9,15H,7H2,1-3H3
InChIKeyQTKXNLVFVPFMPV-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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Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-methyl-2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(5-methyl-2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine (CID 65453927) is N-[[2-(5-methyl-2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(5-methyl-2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(5-methyl-2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine is Cc1ccc([N+](=O)[O-])c(-c2nc(CNC(C)C)co2)c1.
What is the InChIKey of N-[[2-(5-methyl-2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine?
The InChIKey is QTKXNLVFVPFMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9(2)15-7-11-8-20-14(16-11)12-6-10(3)4-5-13(12)17(18)19/h4-6,8-9,15H,7H2,1-3H3.
What are the key properties of N-[[2-(5-methyl-2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine?
N-[[2-(5-methyl-2-nitrophenyl)-1,3-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-[[2-(5-methyl-2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 65453927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).