4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide

C11H23N3O2 — CID 114949806

IUPAC4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide
SMILES[H]/N=C(\N)CCCN(C)CC1(O)CCOCC1
InChIInChI=1S/C11H23N3O2/c1-14(6-2-3-10(12)13)9-11(15)4-7-16-8-5-11/h15H,2-9H2,1H3,(H3,12,13)
InChIKeyGQLHCCGJPPNLIA-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.18
Rot. Bonds6

About 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide

4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide (PubChem CID 114949806) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide.

Molecular Properties

Compound Name4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide
PubChem CID114949806
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Name4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide
SMILES[H]/N=C(\N)CCCN(C)CC1(O)CCOCC1
InChIInChI=1S/C11H23N3O2/c1-14(6-2-3-10(12)13)9-11(15)4-7-16-8-5-11/h15H,2-9H2,1H3,(H3,12,13)
InChIKeyGQLHCCGJPPNLIA-UHFFFAOYSA-N
XLogP0.18
TPSA82.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.18
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]butanimidamide?
The IUPAC name of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide (CID 114949806) is 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide.
What is the SMILES notation for 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide?
The canonical SMILES for 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide is [H]/N=C(\N)CCCN(C)CC1(O)CCOCC1.
What is the InChIKey of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide?
The InChIKey is GQLHCCGJPPNLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-14(6-2-3-10(12)13)9-11(15)4-7-16-8-5-11/h15H,2-9H2,1H3,(H3,12,13).
What are the key properties of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide?
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanimidamide has a molecular weight of 229.32 g/mol, XLogP of 0.18, 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]butanimidamide is sourced from PubChem (CID 114949806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).