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

C12H27N3O2 — CID 54992456

IUPAC3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxypropanimidamide
SMILESCCN(CCOCCC(C)C)CC/C(N)=N/O
InChIInChI=1S/C12H27N3O2/c1-4-15(7-5-12(13)14-16)8-10-17-9-6-11(2)3/h11,16H,4-10H2,1-3H3,(H2,13,14)
InChIKeyIXZIXOCURPOOBI-UHFFFAOYSA-N
MW245.37 g/mol
LogP1.51
Rot. Bonds10

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

3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxypropanimidamide (PubChem CID 54992456) has the molecular formula C12H27N3O2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxypropanimidamide
PubChem CID54992456
Molecular FormulaC12H27N3O2
Molecular Weight245.37 g/mol
Exact Mass245.21
IUPAC Name3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxypropanimidamide
SMILESCCN(CCOCCC(C)C)CC/C(N)=N/O
InChIInChI=1S/C12H27N3O2/c1-4-15(7-5-12(13)14-16)8-10-17-9-6-11(2)3/h11,16H,4-10H2,1-3H3,(H2,13,14)
InChIKeyIXZIXOCURPOOBI-UHFFFAOYSA-N
XLogP1.51
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 51.51
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'-hydroxypropanimidamide?
The IUPAC name of 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxypropanimidamide (CID 54992456) is 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxypropanimidamide is CCN(CCOCCC(C)C)CC/C(N)=N/O.
What is the InChIKey of 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxypropanimidamide?
The InChIKey is IXZIXOCURPOOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2/c1-4-15(7-5-12(13)14-16)8-10-17-9-6-11(2)3/h11,16H,4-10H2,1-3H3,(H2,13,14).
What are the key properties of 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxypropanimidamide?
3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-N'-hydroxypropanimidamide has a molecular weight of 245.37 g/mol, XLogP of 1.51, 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'-hydroxypropanimidamide is sourced from PubChem (CID 54992456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).