2,2-dimethyl-N-(3-pyrrol-1-ylphenyl)-1,3-dioxan-5-amine

C16H20N2O2 — CID 106658465

IUPAC2,2-dimethyl-N-(3-pyrrol-1-ylphenyl)-1,3-dioxan-5-amine
SMILESCC1(C)OCC(Nc2cccc(-n3cccc3)c2)CO1
InChIInChI=1S/C16H20N2O2/c1-16(2)19-11-14(12-20-16)17-13-6-5-7-15(10-13)18-8-3-4-9-18/h3-10,14,17H,11-12H2,1-2H3
InChIKeyKLHBXRFMYPJUPP-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.04
Rot. Bonds3

About 2,2-dimethyl-N-(3-pyrrol-1-ylphenyl)-1,3-dioxan-5-amine

2,2-dimethyl-N-(3-pyrrol-1-ylphenyl)-1,3-dioxan-5-amine (PubChem CID 106658465) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2,2-dimethyl-N-(3-pyrrol-1-ylphenyl)-1,3-dioxan-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-(3-pyrrol-1-ylphenyl)-1,3-dioxan-5-amine
PubChem CID106658465
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2,2-dimethyl-N-(3-pyrrol-1-ylphenyl)-1,3-dioxan-5-amine
SMILESCC1(C)OCC(Nc2cccc(-n3cccc3)c2)CO1
InChIInChI=1S/C16H20N2O2/c1-16(2)19-11-14(12-20-16)17-13-6-5-7-15(10-13)18-8-3-4-9-18/h3-10,14,17H,11-12H2,1-2H3
InChIKeyKLHBXRFMYPJUPP-UHFFFAOYSA-N
XLogP3.04
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(3-pyrrol-1-ylphenyl)-1,3-dioxan-5-amine?
The IUPAC name of 2,2-dimethyl-N-(3-pyrrol-1-ylphenyl)-1,3-dioxan-5-amine (CID 106658465) is 2,2-dimethyl-N-(3-pyrrol-1-ylphenyl)-1,3-dioxan-5-amine.
What is the SMILES notation for 2,2-dimethyl-N-(3-pyrrol-1-ylphenyl)-1,3-dioxan-5-amine?
The canonical SMILES for 2,2-dimethyl-N-(3-pyrrol-1-ylphenyl)-1,3-dioxan-5-amine is CC1(C)OCC(Nc2cccc(-n3cccc3)c2)CO1.
What is the InChIKey of 2,2-dimethyl-N-(3-pyrrol-1-ylphenyl)-1,3-dioxan-5-amine?
The InChIKey is KLHBXRFMYPJUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16(2)19-11-14(12-20-16)17-13-6-5-7-15(10-13)18-8-3-4-9-18/h3-10,14,17H,11-12H2,1-2H3.
What are the key properties of 2,2-dimethyl-N-(3-pyrrol-1-ylphenyl)-1,3-dioxan-5-amine?
2,2-dimethyl-N-(3-pyrrol-1-ylphenyl)-1,3-dioxan-5-amine has a molecular weight of 272.35 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(3-pyrrol-1-ylphenyl)-1,3-dioxan-5-amine is sourced from PubChem (CID 106658465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).