4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide

C14H21N3O3 — CID 65251788

IUPAC4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCOc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-9-7-10(2)12(11(8-9)17(18)19)20-6-5-14(3,4)13(15)16/h7-8H,5-6H2,1-4H3,(H3,15,16)
InChIKeyFFPWHEPSQYYVAX-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.94
Rot. Bonds6

About 4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide

4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide (PubChem CID 65251788) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide
PubChem CID65251788
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCOc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-9-7-10(2)12(11(8-9)17(18)19)20-6-5-14(3,4)13(15)16/h7-8H,5-6H2,1-4H3,(H3,15,16)
InChIKeyFFPWHEPSQYYVAX-UHFFFAOYSA-N
XLogP2.94
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide
CID 62099013
5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide
CID 62099014
4-(5-fluoro-2-nitrophenoxy)-2,2-dimethylbutanimidamide
CID 65251842
2,2-dimethyl-5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 65258216
1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one
CID 55021233
4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide
CID 55037393
2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile
CID 62097689
6-(2-fluoro-6-nitrophenoxy)-2,2-dimethylhexanimidamide
CID 106712487
5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide
CID 65258662
6-(4-bromo-2-nitrophenoxy)-2,2-dimethylhexanimidamide
CID 106712456
1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one
CID 107508134
1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol
CID 59762030

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide?
The IUPAC name of 4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide (CID 65251788) is 4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide is [H]/N=C(\N)C(C)(C)CCOc1c(C)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide?
The InChIKey is FFPWHEPSQYYVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9-7-10(2)12(11(8-9)17(18)19)20-6-5-14(3,4)13(15)16/h7-8H,5-6H2,1-4H3,(H3,15,16).
What are the key properties of 4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide?
4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide has a molecular weight of 279.34 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide is sourced from PubChem (CID 65251788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).