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

C13H27N3O — CID 62384779

IUPAC3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC(C)C)CC1CCOCC1
InChIInChI=1S/C13H27N3O/c1-11(2)9-16(6-3-13(14)15)10-12-4-7-17-8-5-12/h11-12H,3-10H2,1-2H3,(H3,14,15)
InChIKeyYDLSDZYEFVOUCU-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.70
Rot. Bonds7

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

3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide (PubChem CID 62384779) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide.

Molecular Properties

Compound Name3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide
PubChem CID62384779
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC(C)C)CC1CCOCC1
InChIInChI=1S/C13H27N3O/c1-11(2)9-16(6-3-13(14)15)10-12-4-7-17-8-5-12/h11-12H,3-10H2,1-2H3,(H3,14,15)
InChIKeyYDLSDZYEFVOUCU-UHFFFAOYSA-N
XLogP1.70
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.70
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-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide?
The IUPAC name of 3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide (CID 62384779) is 3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide.
What is the SMILES notation for 3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide?
The canonical SMILES for 3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide is [H]/N=C(\N)CCN(CC(C)C)CC1CCOCC1.
What is the InChIKey of 3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide?
The InChIKey is YDLSDZYEFVOUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-11(2)9-16(6-3-13(14)15)10-12-4-7-17-8-5-12/h11-12H,3-10H2,1-2H3,(H3,14,15).
What are the key properties of 3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide?
3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide has a molecular weight of 241.38 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl(oxan-4-ylmethyl)amino]propanimidamide is sourced from PubChem (CID 62384779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).