[2-(3,4-dimethylphenyl)-1,3-dioxan-2-yl]methanamine

C13H19NO2 — CID 79017403

IUPAC[2-(3,4-dimethylphenyl)-1,3-dioxan-2-yl]methanamine
SMILESCc1ccc(C2(CN)OCCCO2)cc1C
InChIInChI=1S/C13H19NO2/c1-10-4-5-12(8-11(10)2)13(9-14)15-6-3-7-16-13/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyOIZYRDGREXQZEC-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.85
Rot. Bonds2

About [2-(3,4-dimethylphenyl)-1,3-dioxan-2-yl]methanamine

[2-(3,4-dimethylphenyl)-1,3-dioxan-2-yl]methanamine (PubChem CID 79017403) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-1,3-dioxan-2-yl]methanamine.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-1,3-dioxan-2-yl]methanamine
PubChem CID79017403
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name[2-(3,4-dimethylphenyl)-1,3-dioxan-2-yl]methanamine
SMILESCc1ccc(C2(CN)OCCCO2)cc1C
InChIInChI=1S/C13H19NO2/c1-10-4-5-12(8-11(10)2)13(9-14)15-6-3-7-16-13/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyOIZYRDGREXQZEC-UHFFFAOYSA-N
XLogP1.85
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-1,3-dioxan-2-yl]methanamine?
The IUPAC name of [2-(3,4-dimethylphenyl)-1,3-dioxan-2-yl]methanamine (CID 79017403) is [2-(3,4-dimethylphenyl)-1,3-dioxan-2-yl]methanamine.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-1,3-dioxan-2-yl]methanamine?
The canonical SMILES for [2-(3,4-dimethylphenyl)-1,3-dioxan-2-yl]methanamine is Cc1ccc(C2(CN)OCCCO2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-1,3-dioxan-2-yl]methanamine?
The InChIKey is OIZYRDGREXQZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10-4-5-12(8-11(10)2)13(9-14)15-6-3-7-16-13/h4-5,8H,3,6-7,9,14H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-1,3-dioxan-2-yl]methanamine?
[2-(3,4-dimethylphenyl)-1,3-dioxan-2-yl]methanamine has a molecular weight of 221.30 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-1,3-dioxan-2-yl]methanamine is sourced from PubChem (CID 79017403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).