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

C14H17N3O4 — CID 104785126

IUPACN-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(-c2ccc([N+](=O)[O-])cc2OC)o1
InChIInChI=1S/C14H17N3O4/c1-3-6-15-9-14-16-8-13(21-14)11-5-4-10(17(18)19)7-12(11)20-2/h4-5,7-8,15H,3,6,9H2,1-2H3
InChIKeyFUEYNMRSAUGHOA-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.76
Rot. Bonds7

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

N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine (PubChem CID 104785126) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
PubChem CID104785126
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC NameN-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(-c2ccc([N+](=O)[O-])cc2OC)o1
InChIInChI=1S/C14H17N3O4/c1-3-6-15-9-14-16-8-13(21-14)11-5-4-10(17(18)19)7-12(11)20-2/h4-5,7-8,15H,3,6,9H2,1-2H3
InChIKeyFUEYNMRSAUGHOA-UHFFFAOYSA-N
XLogP2.76
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine
CID 104785130
N-[2-[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65183419
2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 65181972
2-methyl-N-[[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65181462
N-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65182866
N-[[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-2-methoxyethanamine
CID 115370252
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine
CID 106371637
N-ethyl-3-[5-(2-methyl-4-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65186815
3-[5-(4-chloro-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 65187028
N-[[5-(2,4,5-trimethoxyphenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 65178890
N-[[5-(2,4-dibromophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 114018757
1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 104784672

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine (CID 104785126) is N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine is CCCNCc1ncc(-c2ccc([N+](=O)[O-])cc2OC)o1.
What is the InChIKey of N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
The InChIKey is FUEYNMRSAUGHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-6-15-9-14-16-8-13(21-14)11-5-4-10(17(18)19)7-12(11)20-2/h4-5,7-8,15H,3,6,9H2,1-2H3.
What are the key properties of N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine has a molecular weight of 291.31 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 104785126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).