N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine

C14H17N3O4 — CID 106371557

IUPACN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
SMILESCCc1cnc(CNCCOc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C14H17N3O4/c1-2-12-9-16-14(21-12)10-15-7-8-20-13-5-3-11(4-6-13)17(18)19/h3-6,9,15H,2,7-8,10H2,1H3
InChIKeyRCOITXHPVTYIMW-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.31
Rot. Bonds8

About N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine

N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine (PubChem CID 106371557) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine.

Molecular Properties

Compound NameN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
PubChem CID106371557
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC NameN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
SMILESCCc1cnc(CNCCOc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C14H17N3O4/c1-2-12-9-16-14(21-12)10-15-7-8-20-13-5-3-11(4-6-13)17(18)19/h3-6,9,15H,2,7-8,10H2,1H3
InChIKeyRCOITXHPVTYIMW-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 106372327
1-(2-chloro-4-nitrophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275304
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine
CID 103275263
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine
CID 106371637
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxy-5-nitrophenyl)methanamine
CID 106371265
2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732409
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-propoxyphenyl)methanamine
CID 103275364
N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 62056067
N-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 114699646
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 103275097
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine
CID 114180511

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine?
The IUPAC name of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine (CID 106371557) is N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine.
What is the SMILES notation for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine?
The canonical SMILES for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine is CCc1cnc(CNCCOc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine?
The InChIKey is RCOITXHPVTYIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-2-12-9-16-14(21-12)10-15-7-8-20-13-5-3-11(4-6-13)17(18)19/h3-6,9,15H,2,7-8,10H2,1H3.
What are the key properties of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine?
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine has a molecular weight of 291.31 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine is sourced from PubChem (CID 106371557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).