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

C12H13N3O4 — CID 106417663

IUPACN-[(3-methoxy-5-nitrophenyl)methyl]-1-(1,2-oxazol-5-yl)methanamine
SMILESCOc1cc(CNCc2ccno2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O4/c1-18-12-5-9(4-10(6-12)15(16)17)7-13-8-11-2-3-14-19-11/h2-6,13H,7-8H2,1H3
InChIKeyHXTDXCQXTWJOLC-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.88
Rot. Bonds6

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

N-[(3-methoxy-5-nitrophenyl)methyl]-1-(1,2-oxazol-5-yl)methanamine (PubChem CID 106417663) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is N-[(3-methoxy-5-nitrophenyl)methyl]-1-(1,2-oxazol-5-yl)methanamine.

Molecular Properties

Compound NameN-[(3-methoxy-5-nitrophenyl)methyl]-1-(1,2-oxazol-5-yl)methanamine
PubChem CID106417663
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC NameN-[(3-methoxy-5-nitrophenyl)methyl]-1-(1,2-oxazol-5-yl)methanamine
SMILESCOc1cc(CNCc2ccno2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O4/c1-18-12-5-9(4-10(6-12)15(16)17)7-13-8-11-2-3-14-19-11/h2-6,13H,7-8H2,1H3
InChIKeyHXTDXCQXTWJOLC-UHFFFAOYSA-N
XLogP1.88
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 81149981
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxy-5-nitrophenyl)methanamine
CID 106371265
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 115980254
2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122
1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine
CID 81154711
N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-3-ylethanamine
CID 81150360
N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-1-(1,2-oxazol-5-yl)methanamine
CID 113438737
N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine
CID 81150404
6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol
CID 107851695
N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine
CID 116643816
3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide
CID 81150060
2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine
CID 106046351

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-5-nitrophenyl)methyl]-1-(1,2-oxazol-5-yl)methanamine?
The IUPAC name of N-[(3-methoxy-5-nitrophenyl)methyl]-1-(1,2-oxazol-5-yl)methanamine (CID 106417663) is N-[(3-methoxy-5-nitrophenyl)methyl]-1-(1,2-oxazol-5-yl)methanamine.
What is the SMILES notation for N-[(3-methoxy-5-nitrophenyl)methyl]-1-(1,2-oxazol-5-yl)methanamine?
The canonical SMILES for N-[(3-methoxy-5-nitrophenyl)methyl]-1-(1,2-oxazol-5-yl)methanamine is COc1cc(CNCc2ccno2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-methoxy-5-nitrophenyl)methyl]-1-(1,2-oxazol-5-yl)methanamine?
The InChIKey is HXTDXCQXTWJOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-18-12-5-9(4-10(6-12)15(16)17)7-13-8-11-2-3-14-19-11/h2-6,13H,7-8H2,1H3.
What are the key properties of N-[(3-methoxy-5-nitrophenyl)methyl]-1-(1,2-oxazol-5-yl)methanamine?
N-[(3-methoxy-5-nitrophenyl)methyl]-1-(1,2-oxazol-5-yl)methanamine has a molecular weight of 263.25 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-5-nitrophenyl)methyl]-1-(1,2-oxazol-5-yl)methanamine is sourced from PubChem (CID 106417663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).