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

C14H17N3O3 — CID 65182043

IUPACN-methyl-3-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
SMILESCNCCCc1ncc(-c2cccc([N+](=O)[O-])c2C)o1
InChIInChI=1S/C14H17N3O3/c1-10-11(5-3-6-12(10)17(18)19)13-9-16-14(20-13)7-4-8-15-2/h3,5-6,9,15H,4,7-8H2,1-2H3
InChIKeyGEZAQWAZPBYELX-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.71
Rot. Bonds6

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

N-methyl-3-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine (PubChem CID 65182043) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-methyl-3-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
PubChem CID65182043
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-methyl-3-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
SMILESCNCCCc1ncc(-c2cccc([N+](=O)[O-])c2C)o1
InChIInChI=1S/C14H17N3O3/c1-10-11(5-3-6-12(10)17(18)19)13-9-16-14(20-13)7-4-8-15-2/h3,5-6,9,15H,4,7-8H2,1-2H3
InChIKeyGEZAQWAZPBYELX-UHFFFAOYSA-N
XLogP2.71
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.71
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-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65182904
[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]methanamine
CID 65179785
2-methyl-N-[[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine
CID 65183975
3-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 65186900
3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 79760085
3-[5-(2-iodophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 65186809
2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65182991
N-ethyl-1-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65181338
1-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65178958
N-methyl-1-[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine
CID 65179157
N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65183195
N-ethyl-3-[5-(2-methyl-4-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65186815

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine (CID 65182043) is N-methyl-3-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine is CNCCCc1ncc(-c2cccc([N+](=O)[O-])c2C)o1.
What is the InChIKey of N-methyl-3-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine?
The InChIKey is GEZAQWAZPBYELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10-11(5-3-6-12(10)17(18)19)13-9-16-14(20-13)7-4-8-15-2/h3,5-6,9,15H,4,7-8H2,1-2H3.
What are the key properties of N-methyl-3-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine?
N-methyl-3-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine has a molecular weight of 275.31 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine is sourced from PubChem (CID 65182043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).