4-(3-methyl-2-nitrophenoxy)butanimidamide

C11H15N3O3 — CID 54915665

IUPAC4-(3-methyl-2-nitrophenoxy)butanimidamide
SMILES[H]/N=C(\N)CCCOc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O3/c1-8-4-2-5-9(11(8)14(15)16)17-7-3-6-10(12)13/h2,4-5H,3,6-7H2,1H3,(H3,12,13)
InChIKeyGDTGURIAHUQLRJ-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.00
Rot. Bonds6

About 4-(3-methyl-2-nitrophenoxy)butanimidamide

4-(3-methyl-2-nitrophenoxy)butanimidamide (PubChem CID 54915665) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 4-(3-methyl-2-nitrophenoxy)butanimidamide.

Molecular Properties

Compound Name4-(3-methyl-2-nitrophenoxy)butanimidamide
PubChem CID54915665
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name4-(3-methyl-2-nitrophenoxy)butanimidamide
SMILES[H]/N=C(\N)CCCOc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O3/c1-8-4-2-5-9(11(8)14(15)16)17-7-3-6-10(12)13/h2,4-5H,3,6-7H2,1H3,(H3,12,13)
InChIKeyGDTGURIAHUQLRJ-UHFFFAOYSA-N
XLogP2.00
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.00
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

1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene
CID 75505868
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 54966230
5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 54965595
2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol
CID 61075343
6-(3-methyl-2-nitrophenoxy)pyridine-3-carboximidamide
CID 61037976
2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine
CID 103066976
2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid
CID 55143182
methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate
CID 55143183
1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene
CID 112828309
4-(2-ethoxyphenoxy)butanimidamide
CID 24698549
3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol
CID 114249801

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2-nitrophenoxy)butanimidamide?
The IUPAC name of 4-(3-methyl-2-nitrophenoxy)butanimidamide (CID 54915665) is 4-(3-methyl-2-nitrophenoxy)butanimidamide.
What is the SMILES notation for 4-(3-methyl-2-nitrophenoxy)butanimidamide?
The canonical SMILES for 4-(3-methyl-2-nitrophenoxy)butanimidamide is [H]/N=C(\N)CCCOc1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of 4-(3-methyl-2-nitrophenoxy)butanimidamide?
The InChIKey is GDTGURIAHUQLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-8-4-2-5-9(11(8)14(15)16)17-7-3-6-10(12)13/h2,4-5H,3,6-7H2,1H3,(H3,12,13).
What are the key properties of 4-(3-methyl-2-nitrophenoxy)butanimidamide?
4-(3-methyl-2-nitrophenoxy)butanimidamide has a molecular weight of 237.26 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2-nitrophenoxy)butanimidamide is sourced from PubChem (CID 54915665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).