3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide

C13H29N3O2 — CID 54987482

IUPAC3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(CCOCCC(C)C)CC(C)/C(N)=N/O
InChIInChI=1S/C13H29N3O2/c1-5-16(10-12(4)13(14)15-17)7-9-18-8-6-11(2)3/h11-12,17H,5-10H2,1-4H3,(H2,14,15)
InChIKeyTXCHJKHLZDFFPC-UHFFFAOYSA-N
MW259.39 g/mol
LogP1.75
Rot. Bonds10

About 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide

3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 54987482) has the molecular formula C13H29N3O2 and a molecular weight of 259.39 g/mol. Its IUPAC name is 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID54987482
Molecular FormulaC13H29N3O2
Molecular Weight259.39 g/mol
Exact Mass259.23
IUPAC Name3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(CCOCCC(C)C)CC(C)/C(N)=N/O
InChIInChI=1S/C13H29N3O2/c1-5-16(10-12(4)13(14)15-17)7-9-18-8-6-11(2)3/h11-12,17H,5-10H2,1-4H3,(H2,14,15)
InChIKeyTXCHJKHLZDFFPC-UHFFFAOYSA-N
XLogP1.75
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.75
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': 'oxime_1', '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-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide (CID 54987482) is 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide is CCN(CCOCCC(C)C)CC(C)/C(N)=N/O.
What is the InChIKey of 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is TXCHJKHLZDFFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2/c1-5-16(10-12(4)13(14)15-17)7-9-18-8-6-11(2)3/h11-12,17H,5-10H2,1-4H3,(H2,14,15).
What are the key properties of 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide?
3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 259.39 g/mol, XLogP of 1.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 54987482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).