N'-(oxan-3-ylmethyl)propanimidamide

C9H18N2O — CID 63176772

IUPACN'-(oxan-3-ylmethyl)propanimidamide
SMILESCC/C(N)=N\CC1CCCOC1
InChIInChI=1S/C9H18N2O/c1-2-9(10)11-6-8-4-3-5-12-7-8/h8H,2-7H2,1H3,(H2,10,11)
InChIKeyAVKCSZIXBFZIDZ-UHFFFAOYSA-N
MW170.26 g/mol
LogP1.18
Rot. Bonds3

About N'-(oxan-3-ylmethyl)propanimidamide

N'-(oxan-3-ylmethyl)propanimidamide (PubChem CID 63176772) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is N'-(oxan-3-ylmethyl)propanimidamide.

Molecular Properties

Compound NameN'-(oxan-3-ylmethyl)propanimidamide
PubChem CID63176772
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC NameN'-(oxan-3-ylmethyl)propanimidamide
SMILESCC/C(N)=N\CC1CCCOC1
InChIInChI=1S/C9H18N2O/c1-2-9(10)11-6-8-4-3-5-12-7-8/h8H,2-7H2,1H3,(H2,10,11)
InChIKeyAVKCSZIXBFZIDZ-UHFFFAOYSA-N
XLogP1.18
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N'-(oxan-3-ylmethyl)propanimidamide?
The IUPAC name of N'-(oxan-3-ylmethyl)propanimidamide (CID 63176772) is N'-(oxan-3-ylmethyl)propanimidamide.
What is the SMILES notation for N'-(oxan-3-ylmethyl)propanimidamide?
The canonical SMILES for N'-(oxan-3-ylmethyl)propanimidamide is CC/C(N)=N\CC1CCCOC1.
What is the InChIKey of N'-(oxan-3-ylmethyl)propanimidamide?
The InChIKey is AVKCSZIXBFZIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-2-9(10)11-6-8-4-3-5-12-7-8/h8H,2-7H2,1H3,(H2,10,11).
What are the key properties of N'-(oxan-3-ylmethyl)propanimidamide?
N'-(oxan-3-ylmethyl)propanimidamide has a molecular weight of 170.26 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(oxan-3-ylmethyl)propanimidamide is sourced from PubChem (CID 63176772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).