N-(1,4-dioxan-2-ylmethyl)-2-methylidenebutan-1-amine

C10H19NO2 — CID 66047358

IUPACN-(1,4-dioxan-2-ylmethyl)-2-methylidenebutan-1-amine
SMILESC=C(CC)CNCC1COCCO1
InChIInChI=1S/C10H19NO2/c1-3-9(2)6-11-7-10-8-12-4-5-13-10/h10-11H,2-8H2,1H3
InChIKeyUXIMTKQORIRPSP-UHFFFAOYSA-N
MW185.27 g/mol
LogP0.96
Rot. Bonds5

About N-(1,4-dioxan-2-ylmethyl)-2-methylidenebutan-1-amine

N-(1,4-dioxan-2-ylmethyl)-2-methylidenebutan-1-amine (PubChem CID 66047358) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-2-methylidenebutan-1-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-2-methylidenebutan-1-amine
PubChem CID66047358
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-2-methylidenebutan-1-amine
SMILESC=C(CC)CNCC1COCCO1
InChIInChI=1S/C10H19NO2/c1-3-9(2)6-11-7-10-8-12-4-5-13-10/h10-11H,2-8H2,1H3
InChIKeyUXIMTKQORIRPSP-UHFFFAOYSA-N
XLogP0.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-methylidenebutan-1-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-methylidenebutan-1-amine (CID 66047358) is N-(1,4-dioxan-2-ylmethyl)-2-methylidenebutan-1-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-2-methylidenebutan-1-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-2-methylidenebutan-1-amine is C=C(CC)CNCC1COCCO1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-2-methylidenebutan-1-amine?
The InChIKey is UXIMTKQORIRPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-3-9(2)6-11-7-10-8-12-4-5-13-10/h10-11H,2-8H2,1H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-2-methylidenebutan-1-amine?
N-(1,4-dioxan-2-ylmethyl)-2-methylidenebutan-1-amine has a molecular weight of 185.27 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-2-methylidenebutan-1-amine is sourced from PubChem (CID 66047358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).