N'-hydroxy-3-[2-methylbutyl(2-methylpropyl)amino]propanimidamide

C12H27N3O — CID 76935617

IUPACN'-hydroxy-3-[2-methylbutyl(2-methylpropyl)amino]propanimidamide
SMILESCCC(C)CN(CCC(N)=NO)CC(C)C
InChIInChI=1S/C12H27N3O/c1-5-11(4)9-15(8-10(2)3)7-6-12(13)14-16/h10-11,16H,5-9H2,1-4H3,(H2,13,14)
InChIKeyHIXKUXSAIXZMAE-UHFFFAOYSA-N
MW229.37 g/mol
LogP2.13
Rot. Bonds8

About N'-hydroxy-3-[2-methylbutyl(2-methylpropyl)amino]propanimidamide

N'-hydroxy-3-[2-methylbutyl(2-methylpropyl)amino]propanimidamide (PubChem CID 76935617) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is N'-hydroxy-3-[2-methylbutyl(2-methylpropyl)amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[2-methylbutyl(2-methylpropyl)amino]propanimidamide
PubChem CID76935617
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC NameN'-hydroxy-3-[2-methylbutyl(2-methylpropyl)amino]propanimidamide
SMILESCCC(C)CN(CCC(N)=NO)CC(C)C
InChIInChI=1S/C12H27N3O/c1-5-11(4)9-15(8-10(2)3)7-6-12(13)14-16/h10-11,16H,5-9H2,1-4H3,(H2,13,14)
InChIKeyHIXKUXSAIXZMAE-UHFFFAOYSA-N
XLogP2.13
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 N'-hydroxy-3-[2-methylbutyl(2-methylpropyl)amino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[2-methylbutyl(2-methylpropyl)amino]propanimidamide (CID 76935617) is N'-hydroxy-3-[2-methylbutyl(2-methylpropyl)amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[2-methylbutyl(2-methylpropyl)amino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[2-methylbutyl(2-methylpropyl)amino]propanimidamide is CCC(C)CN(CCC(N)=NO)CC(C)C.
What is the InChIKey of N'-hydroxy-3-[2-methylbutyl(2-methylpropyl)amino]propanimidamide?
The InChIKey is HIXKUXSAIXZMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-5-11(4)9-15(8-10(2)3)7-6-12(13)14-16/h10-11,16H,5-9H2,1-4H3,(H2,13,14).
What are the key properties of N'-hydroxy-3-[2-methylbutyl(2-methylpropyl)amino]propanimidamide?
N'-hydroxy-3-[2-methylbutyl(2-methylpropyl)amino]propanimidamide has a molecular weight of 229.37 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[2-methylbutyl(2-methylpropyl)amino]propanimidamide is sourced from PubChem (CID 76935617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).