3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N'-hydroxybutanimidamide

C13H25N3O — CID 77026577

IUPAC3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)NC(C)C1CC2CCC1C2
InChIInChI=1S/C13H25N3O/c1-8(5-13(14)16-17)15-9(2)12-7-10-3-4-11(12)6-10/h8-12,15,17H,3-7H2,1-2H3,(H2,14,16)
InChIKeyJXLCOTPVZGMKRQ-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.93
Rot. Bonds5

About 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N'-hydroxybutanimidamide

3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N'-hydroxybutanimidamide (PubChem CID 77026577) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N'-hydroxybutanimidamide
PubChem CID77026577
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)NC(C)C1CC2CCC1C2
InChIInChI=1S/C13H25N3O/c1-8(5-13(14)16-17)15-9(2)12-7-10-3-4-11(12)6-10/h8-12,15,17H,3-7H2,1-2H3,(H2,14,16)
InChIKeyJXLCOTPVZGMKRQ-UHFFFAOYSA-N
XLogP1.93
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.93
H-Bond Donors ≤ 53
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 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N'-hydroxybutanimidamide?
The IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N'-hydroxybutanimidamide (CID 77026577) is 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N'-hydroxybutanimidamide?
The canonical SMILES for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N'-hydroxybutanimidamide is CC(CC(N)=NO)NC(C)C1CC2CCC1C2.
What is the InChIKey of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N'-hydroxybutanimidamide?
The InChIKey is JXLCOTPVZGMKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-8(5-13(14)16-17)15-9(2)12-7-10-3-4-11(12)6-10/h8-12,15,17H,3-7H2,1-2H3,(H2,14,16).
What are the key properties of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N'-hydroxybutanimidamide?
3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N'-hydroxybutanimidamide has a molecular weight of 239.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 77026577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).