3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide

C12H25N3O — CID 62384593

IUPAC3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC1CCOCC1)C(C)C
InChIInChI=1S/C12H25N3O/c1-10(2)15(6-3-12(13)14)9-11-4-7-16-8-5-11/h10-11H,3-9H2,1-2H3,(H3,13,14)
InChIKeyILMXXXPBPJCNBR-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.45
Rot. Bonds6

About 3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide

3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide (PubChem CID 62384593) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide.

Molecular Properties

Compound Name3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide
PubChem CID62384593
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC1CCOCC1)C(C)C
InChIInChI=1S/C12H25N3O/c1-10(2)15(6-3-12(13)14)9-11-4-7-16-8-5-11/h10-11H,3-9H2,1-2H3,(H3,13,14)
InChIKeyILMXXXPBPJCNBR-UHFFFAOYSA-N
XLogP1.45
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide?
The IUPAC name of 3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide (CID 62384593) is 3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide.
What is the SMILES notation for 3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide?
The canonical SMILES for 3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide is [H]/N=C(\N)CCN(CC1CCOCC1)C(C)C.
What is the InChIKey of 3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide?
The InChIKey is ILMXXXPBPJCNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-10(2)15(6-3-12(13)14)9-11-4-7-16-8-5-11/h10-11H,3-9H2,1-2H3,(H3,13,14).
What are the key properties of 3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide?
3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide has a molecular weight of 227.35 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[oxan-4-ylmethyl(propan-2-yl)amino]propanimidamide is sourced from PubChem (CID 62384593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).