4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanimidamide

C13H27N3O2 — CID 114949821

IUPAC4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCN(C)CC1(O)CCOCC1
InChIInChI=1S/C13H27N3O2/c1-12(2,11(14)15)4-7-16(3)10-13(17)5-8-18-9-6-13/h17H,4-10H2,1-3H3,(H3,14,15)
InChIKeyJYSBLFLXYNEDDN-UHFFFAOYSA-N
MW257.38 g/mol
LogP0.81
Rot. Bonds6

About 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanimidamide

4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanimidamide (PubChem CID 114949821) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanimidamide
PubChem CID114949821
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCN(C)CC1(O)CCOCC1
InChIInChI=1S/C13H27N3O2/c1-12(2,11(14)15)4-7-16(3)10-13(17)5-8-18-9-6-13/h17H,4-10H2,1-3H3,(H3,14,15)
InChIKeyJYSBLFLXYNEDDN-UHFFFAOYSA-N
XLogP0.81
TPSA82.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanimidamide?
The IUPAC name of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanimidamide (CID 114949821) is 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanimidamide is [H]/N=C(\N)C(C)(C)CCN(C)CC1(O)CCOCC1.
What is the InChIKey of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanimidamide?
The InChIKey is JYSBLFLXYNEDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-12(2,11(14)15)4-7-16(3)10-13(17)5-8-18-9-6-13/h17H,4-10H2,1-3H3,(H3,14,15).
What are the key properties of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanimidamide?
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanimidamide has a molecular weight of 257.38 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanimidamide is sourced from PubChem (CID 114949821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).