N-(3-methoxy-2-nitrophenyl)-2-methyloxan-4-amine

C13H18N2O4 — CID 104918098

IUPACN-(3-methoxy-2-nitrophenyl)-2-methyloxan-4-amine
SMILESCOc1cccc(NC2CCOC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-9-8-10(6-7-19-9)14-11-4-3-5-12(18-2)13(11)15(16)17/h3-5,9-10,14H,6-8H2,1-2H3
InChIKeyUSNFFNNBDJPKKZ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.58
Rot. Bonds4

About N-(3-methoxy-2-nitrophenyl)-2-methyloxan-4-amine

N-(3-methoxy-2-nitrophenyl)-2-methyloxan-4-amine (PubChem CID 104918098) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-(3-methoxy-2-nitrophenyl)-2-methyloxan-4-amine.

Molecular Properties

Compound NameN-(3-methoxy-2-nitrophenyl)-2-methyloxan-4-amine
PubChem CID104918098
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-(3-methoxy-2-nitrophenyl)-2-methyloxan-4-amine
SMILESCOc1cccc(NC2CCOC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-9-8-10(6-7-19-9)14-11-4-3-5-12(18-2)13(11)15(16)17/h3-5,9-10,14H,6-8H2,1-2H3
InChIKeyUSNFFNNBDJPKKZ-UHFFFAOYSA-N
XLogP2.58
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-2-nitrophenyl)-2-methyloxan-4-amine?
The IUPAC name of N-(3-methoxy-2-nitrophenyl)-2-methyloxan-4-amine (CID 104918098) is N-(3-methoxy-2-nitrophenyl)-2-methyloxan-4-amine.
What is the SMILES notation for N-(3-methoxy-2-nitrophenyl)-2-methyloxan-4-amine?
The canonical SMILES for N-(3-methoxy-2-nitrophenyl)-2-methyloxan-4-amine is COc1cccc(NC2CCOC(C)C2)c1[N+](=O)[O-].
What is the InChIKey of N-(3-methoxy-2-nitrophenyl)-2-methyloxan-4-amine?
The InChIKey is USNFFNNBDJPKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9-8-10(6-7-19-9)14-11-4-3-5-12(18-2)13(11)15(16)17/h3-5,9-10,14H,6-8H2,1-2H3.
What are the key properties of N-(3-methoxy-2-nitrophenyl)-2-methyloxan-4-amine?
N-(3-methoxy-2-nitrophenyl)-2-methyloxan-4-amine has a molecular weight of 266.30 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-2-nitrophenyl)-2-methyloxan-4-amine is sourced from PubChem (CID 104918098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).