N-[[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]propan-1-amine

C14H17N3O4 — CID 60888640

IUPACN-[[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc([N+](=O)[O-])ccc1OCc1ccno1
InChIInChI=1S/C14H17N3O4/c1-2-6-15-9-11-8-12(17(18)19)3-4-14(11)20-10-13-5-7-16-21-13/h3-5,7-8,15H,2,6,9-10H2,1H3
InChIKeyWKDHABFDAXYFJK-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.66
Rot. Bonds8

About N-[[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]propan-1-amine

N-[[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]propan-1-amine (PubChem CID 60888640) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-[[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]propan-1-amine
PubChem CID60888640
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC NameN-[[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc([N+](=O)[O-])ccc1OCc1ccno1
InChIInChI=1S/C14H17N3O4/c1-2-6-15-9-11-8-12(17(18)19)3-4-14(11)20-10-13-5-7-16-21-13/h3-5,7-8,15H,2,6,9-10H2,1H3
InChIKeyWKDHABFDAXYFJK-UHFFFAOYSA-N
XLogP2.66
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.66
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-methyl-1-[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanamine
CID 60889775
[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanol
CID 43472939
N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine
CID 82925925
N-[(5-nitro-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43472747
N-[[5-fluoro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107696919
N-[[2-(cyclopropylmethoxymethoxy)-5-nitrophenyl]methyl]propan-1-amine
CID 106929182
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472704
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
4-nitro-2-(propylaminomethyl)phenol
CID 62071273
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
N-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine
CID 60890172

Frequently Asked Questions

What is the IUPAC name of N-[[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]propan-1-amine (CID 60888640) is N-[[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]propan-1-amine is CCCNCc1cc([N+](=O)[O-])ccc1OCc1ccno1.
What is the InChIKey of N-[[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is WKDHABFDAXYFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-2-6-15-9-11-8-12(17(18)19)3-4-14(11)20-10-13-5-7-16-21-13/h3-5,7-8,15H,2,6,9-10H2,1H3.
What are the key properties of N-[[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]propan-1-amine?
N-[[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 291.31 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 60888640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).