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

C13H15N3O4 — CID 106372327

IUPACN-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
SMILESCc1cnc(CNCCOc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H15N3O4/c1-10-8-15-13(20-10)9-14-6-7-19-12-4-2-11(3-5-12)16(17)18/h2-5,8,14H,6-7,9H2,1H3
InChIKeyMPANEFGNKKYQHM-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.06
Rot. Bonds7

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

N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine (PubChem CID 106372327) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine.

Molecular Properties

Compound NameN-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
PubChem CID106372327
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC NameN-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
SMILESCc1cnc(CNCCOc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H15N3O4/c1-10-8-15-13(20-10)9-14-6-7-19-12-4-2-11(3-5-12)16(17)18/h2-5,8,14H,6-7,9H2,1H3
InChIKeyMPANEFGNKKYQHM-UHFFFAOYSA-N
XLogP2.06
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.06
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-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 106371557
2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732409
N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 62056067
N-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 114699646
2-methoxy-N-[(5-methyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 65181879
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
2-ethoxy-N-[(5-methyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 106372226
N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
CID 63965329
1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275436
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-propoxyethanamine
CID 106372348
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146
2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine
CID 55173713

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine?
The IUPAC name of N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine (CID 106372327) is N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine.
What is the SMILES notation for N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine?
The canonical SMILES for N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine is Cc1cnc(CNCCOc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine?
The InChIKey is MPANEFGNKKYQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-10-8-15-13(20-10)9-14-6-7-19-12-4-2-11(3-5-12)16(17)18/h2-5,8,14H,6-7,9H2,1H3.
What are the key properties of N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine?
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine has a molecular weight of 277.28 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine is sourced from PubChem (CID 106372327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).