1-(1,4-dioxan-2-yl)-N-methylheptan-1-amine

C12H25NO2 — CID 65352208

IUPAC1-(1,4-dioxan-2-yl)-N-methylheptan-1-amine
SMILESCCCCCCC(NC)C1COCCO1
InChIInChI=1S/C12H25NO2/c1-3-4-5-6-7-11(13-2)12-10-14-8-9-15-12/h11-13H,3-10H2,1-2H3
InChIKeyPUVOQJGPPDFJFU-UHFFFAOYSA-N
MW215.34 g/mol
LogP1.96
Rot. Bonds7

About 1-(1,4-dioxan-2-yl)-N-methylheptan-1-amine

1-(1,4-dioxan-2-yl)-N-methylheptan-1-amine (PubChem CID 65352208) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-N-methylheptan-1-amine.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-N-methylheptan-1-amine
PubChem CID65352208
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name1-(1,4-dioxan-2-yl)-N-methylheptan-1-amine
SMILESCCCCCCC(NC)C1COCCO1
InChIInChI=1S/C12H25NO2/c1-3-4-5-6-7-11(13-2)12-10-14-8-9-15-12/h11-13H,3-10H2,1-2H3
InChIKeyPUVOQJGPPDFJFU-UHFFFAOYSA-N
XLogP1.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-N-methylheptan-1-amine?
The IUPAC name of 1-(1,4-dioxan-2-yl)-N-methylheptan-1-amine (CID 65352208) is 1-(1,4-dioxan-2-yl)-N-methylheptan-1-amine.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-N-methylheptan-1-amine?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-N-methylheptan-1-amine is CCCCCCC(NC)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-N-methylheptan-1-amine?
The InChIKey is PUVOQJGPPDFJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-3-4-5-6-7-11(13-2)12-10-14-8-9-15-12/h11-13H,3-10H2,1-2H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-N-methylheptan-1-amine?
1-(1,4-dioxan-2-yl)-N-methylheptan-1-amine has a molecular weight of 215.34 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-N-methylheptan-1-amine is sourced from PubChem (CID 65352208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).