3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine

C15H22N2O3 — CID 66351124

IUPAC3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
SMILESCCC1(C)C(N)CC1Oc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-5-15(4)12(16)8-13(15)20-14-10(3)6-9(2)7-11(14)17(18)19/h6-7,12-13H,5,8,16H2,1-4H3
InChIKeyKFQXZVGJAVTHDS-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.11
Rot. Bonds4

About 3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine

3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine (PubChem CID 66351124) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
PubChem CID66351124
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
SMILESCCC1(C)C(N)CC1Oc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-5-15(4)12(16)8-13(15)20-14-10(3)6-9(2)7-11(14)17(18)19/h6-7,12-13H,5,8,16H2,1-4H3
InChIKeyKFQXZVGJAVTHDS-UHFFFAOYSA-N
XLogP3.11
TPSA78.39 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 ≤ 53.11
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 3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine?
The IUPAC name of 3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine (CID 66351124) is 3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine.
What is the SMILES notation for 3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine?
The canonical SMILES for 3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine is CCC1(C)C(N)CC1Oc1c(C)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine?
The InChIKey is KFQXZVGJAVTHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-15(4)12(16)8-13(15)20-14-10(3)6-9(2)7-11(14)17(18)19/h6-7,12-13H,5,8,16H2,1-4H3.
What are the key properties of 3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine?
3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine has a molecular weight of 278.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine is sourced from PubChem (CID 66351124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).