5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide

C13H19N3O3 — CID 62099014

IUPAC5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide
SMILES[H]/N=C(\N)CCCCOc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-9-7-10(2)13(11(8-9)16(17)18)19-6-4-3-5-12(14)15/h7-8H,3-6H2,1-2H3,(H3,14,15)
InChIKeyATZILRFVDCEPNX-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.70
Rot. Bonds7

About 5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide

5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide (PubChem CID 62099014) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide.

Molecular Properties

Compound Name5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide
PubChem CID62099014
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide
SMILES[H]/N=C(\N)CCCCOc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-9-7-10(2)13(11(8-9)16(17)18)19-6-4-3-5-12(14)15/h7-8H,3-6H2,1-2H3,(H3,14,15)
InChIKeyATZILRFVDCEPNX-UHFFFAOYSA-N
XLogP2.70
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 54965595
5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 54966230
4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide
CID 65251788
4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide
CID 55037393
5-(2,6-dichloro-4-nitrophenoxy)pentanimidamide
CID 62097780
2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile
CID 62097689
1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one
CID 55021233
1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one
CID 107508134
2-(2,4,6-trimethylphenoxy)ethanimidamide;hydrochloride
CID 134110059
1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol
CID 59762030
4-(3-methyl-2-nitrophenoxy)butanimidamide
CID 54915665

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide?
The IUPAC name of 5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide (CID 62099014) is 5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide.
What is the SMILES notation for 5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide?
The canonical SMILES for 5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide is [H]/N=C(\N)CCCCOc1c(C)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide?
The InChIKey is ATZILRFVDCEPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9-7-10(2)13(11(8-9)16(17)18)19-6-4-3-5-12(14)15/h7-8H,3-6H2,1-2H3,(H3,14,15).
What are the key properties of 5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide?
5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide has a molecular weight of 265.31 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide is sourced from PubChem (CID 62099014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).