2-ethyl-2-methyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine

C15H22N2O3 — CID 115912407

IUPAC2-ethyl-2-methyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine
SMILESCCC1(C)CC(Nc2cc(C)ccc2[N+](=O)[O-])CCO1
InChIInChI=1S/C15H22N2O3/c1-4-15(3)10-12(7-8-20-15)16-13-9-11(2)5-6-14(13)17(18)19/h5-6,9,12,16H,4,7-8,10H2,1-3H3
InChIKeyPQJOUDZXCUMDLJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.66
Rot. Bonds4

About 2-ethyl-2-methyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine

2-ethyl-2-methyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine (PubChem CID 115912407) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-ethyl-2-methyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine.

Molecular Properties

Compound Name2-ethyl-2-methyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine
PubChem CID115912407
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-ethyl-2-methyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine
SMILESCCC1(C)CC(Nc2cc(C)ccc2[N+](=O)[O-])CCO1
InChIInChI=1S/C15H22N2O3/c1-4-15(3)10-12(7-8-20-15)16-13-9-11(2)5-6-14(13)17(18)19/h5-6,9,12,16H,4,7-8,10H2,1-3H3
InChIKeyPQJOUDZXCUMDLJ-UHFFFAOYSA-N
XLogP3.66
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-ethyl-2-methyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine?
The IUPAC name of 2-ethyl-2-methyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine (CID 115912407) is 2-ethyl-2-methyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine.
What is the SMILES notation for 2-ethyl-2-methyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine?
The canonical SMILES for 2-ethyl-2-methyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine is CCC1(C)CC(Nc2cc(C)ccc2[N+](=O)[O-])CCO1.
What is the InChIKey of 2-ethyl-2-methyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine?
The InChIKey is PQJOUDZXCUMDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-15(3)10-12(7-8-20-15)16-13-9-11(2)5-6-14(13)17(18)19/h5-6,9,12,16H,4,7-8,10H2,1-3H3.
What are the key properties of 2-ethyl-2-methyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine?
2-ethyl-2-methyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine has a molecular weight of 278.35 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine is sourced from PubChem (CID 115912407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).