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

C15H19N3O3 — CID 65183419

IUPACN-[2-[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
SMILESCCCNCCc1ncc(-c2cc([N+](=O)[O-])ccc2C)o1
InChIInChI=1S/C15H19N3O3/c1-3-7-16-8-6-15-17-10-14(21-15)13-9-12(18(19)20)5-4-11(13)2/h4-5,9-10,16H,3,6-8H2,1-2H3
InChIKeyZLOPEPRHGNZOKO-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.10
Rot. Bonds7

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

N-[2-[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine (PubChem CID 65183419) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is N-[2-[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
PubChem CID65183419
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC NameN-[2-[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
SMILESCCCNCCc1ncc(-c2cc([N+](=O)[O-])ccc2C)o1
InChIInChI=1S/C15H19N3O3/c1-3-7-16-8-6-15-17-10-14(21-15)13-9-12(18(19)20)5-4-11(13)2/h4-5,9-10,16H,3,6-8H2,1-2H3
InChIKeyZLOPEPRHGNZOKO-UHFFFAOYSA-N
XLogP3.10
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
N-[2-[5-(5-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65461242
N-ethyl-3-[5-(2-methyl-4-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65186815
N-[2-[5-(5-bromo-2-methylphenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65309183
N-[2-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65182904
2-methyl-N-[[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65181462
N-[2-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65183008
N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 104785126
2-[5-(2-fluoro-4-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65183289
N-[[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137568
N-[2-[5-(2-fluoro-5-methylphenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65182962
3-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 65186973

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine (CID 65183419) is N-[2-[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine is CCCNCCc1ncc(-c2cc([N+](=O)[O-])ccc2C)o1.
What is the InChIKey of N-[2-[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine?
The InChIKey is ZLOPEPRHGNZOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-7-16-8-6-15-17-10-14(21-15)13-9-12(18(19)20)5-4-11(13)2/h4-5,9-10,16H,3,6-8H2,1-2H3.
What are the key properties of N-[2-[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine?
N-[2-[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine has a molecular weight of 289.34 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine is sourced from PubChem (CID 65183419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).