3-(2-cyclopropylethynyl)benzenecarboximidamide;1,4-dioxan-2-ylmethanamine

C17H23N3O2 — CID 164858543

IUPAC3-(2-cyclopropylethynyl)benzenecarboximidamide;1,4-dioxan-2-ylmethanamine
SMILESNCC1COCCO1.[H]/N=C(\N)c1cccc(C#CC2CC2)c1
InChIInChI=1S/C12H12N2.C5H11NO2/c13-12(14)11-3-1-2-10(8-11)7-6-9-4-5-9;6-3-5-4-7-1-2-8-5/h1-3,8-9H,4-5H2,(H3,13,14);5H,1-4,6H2
InChIKeyKHZYKNLMIBOIBO-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.09
Rot. Bonds2

About 3-(2-cyclopropylethynyl)benzenecarboximidamide;1,4-dioxan-2-ylmethanamine

3-(2-cyclopropylethynyl)benzenecarboximidamide;1,4-dioxan-2-ylmethanamine (PubChem CID 164858543) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-(2-cyclopropylethynyl)benzenecarboximidamide;1,4-dioxan-2-ylmethanamine.

Molecular Properties

Compound Name3-(2-cyclopropylethynyl)benzenecarboximidamide;1,4-dioxan-2-ylmethanamine
PubChem CID164858543
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name3-(2-cyclopropylethynyl)benzenecarboximidamide;1,4-dioxan-2-ylmethanamine
SMILESNCC1COCCO1.[H]/N=C(\N)c1cccc(C#CC2CC2)c1
InChIInChI=1S/C12H12N2.C5H11NO2/c13-12(14)11-3-1-2-10(8-11)7-6-9-4-5-9;6-3-5-4-7-1-2-8-5/h1-3,8-9H,4-5H2,(H3,13,14);5H,1-4,6H2
InChIKeyKHZYKNLMIBOIBO-UHFFFAOYSA-N
XLogP1.09
TPSA94.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.09
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethynyl)benzenecarboximidamide;1,4-dioxan-2-ylmethanamine?
The IUPAC name of 3-(2-cyclopropylethynyl)benzenecarboximidamide;1,4-dioxan-2-ylmethanamine (CID 164858543) is 3-(2-cyclopropylethynyl)benzenecarboximidamide;1,4-dioxan-2-ylmethanamine.
What is the SMILES notation for 3-(2-cyclopropylethynyl)benzenecarboximidamide;1,4-dioxan-2-ylmethanamine?
The canonical SMILES for 3-(2-cyclopropylethynyl)benzenecarboximidamide;1,4-dioxan-2-ylmethanamine is NCC1COCCO1.[H]/N=C(\N)c1cccc(C#CC2CC2)c1.
What is the InChIKey of 3-(2-cyclopropylethynyl)benzenecarboximidamide;1,4-dioxan-2-ylmethanamine?
The InChIKey is KHZYKNLMIBOIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.C5H11NO2/c13-12(14)11-3-1-2-10(8-11)7-6-9-4-5-9;6-3-5-4-7-1-2-8-5/h1-3,8-9H,4-5H2,(H3,13,14);5H,1-4,6H2.
What are the key properties of 3-(2-cyclopropylethynyl)benzenecarboximidamide;1,4-dioxan-2-ylmethanamine?
3-(2-cyclopropylethynyl)benzenecarboximidamide;1,4-dioxan-2-ylmethanamine has a molecular weight of 301.39 g/mol, XLogP of 1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethynyl)benzenecarboximidamide;1,4-dioxan-2-ylmethanamine is sourced from PubChem (CID 164858543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).