[2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine

C13H19NO4 — CID 79017767

IUPAC[2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine
SMILESCOc1ccc(OC)c(C2(CN)OCCCO2)c1
InChIInChI=1S/C13H19NO4/c1-15-10-4-5-12(16-2)11(8-10)13(9-14)17-6-3-7-18-13/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyXVSOKFPKVQZEMQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.25
Rot. Bonds4

About [2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine

[2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine (PubChem CID 79017767) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine
PubChem CID79017767
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name[2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine
SMILESCOc1ccc(OC)c(C2(CN)OCCCO2)c1
InChIInChI=1S/C13H19NO4/c1-15-10-4-5-12(16-2)11(8-10)13(9-14)17-6-3-7-18-13/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyXVSOKFPKVQZEMQ-UHFFFAOYSA-N
XLogP1.25
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-chloro-2-methoxyphenyl)-1,3-dioxan-2-yl]methanamine
CID 82132431
2-[2-(4-methoxy-3-methylphenyl)-1,3-dioxan-2-yl]ethanamine
CID 82131625
1-(2,5-dimethoxyphenyl)-2,2-dimethylcyclopentan-1-ol
CID 79862324
[3-[(2,4-dimethoxyphenyl)methyl]oxetan-3-yl]methanamine
CID 116930487
4-(2,5-dimethoxyphenyl)-4-methyloxane-2,6-dione
CID 82133552
2-(1-chloro-2,2,3,3-tetramethylcyclopropyl)-1,4-dimethoxybenzene
CID 15162635
1-(aminomethyl)-7-methoxy-3,4-dihydro-2H-naphthalen-1-amine
CID 79248291
3-(2,5-dimethoxyphenyl)-3,5,5-trimethylpiperidine
CID 82303319
2-(2-methoxy-5-propan-2-ylphenyl)-2-methyl-1,3-dioxane
CID 82131495
4-(2,5-dimethoxyphenyl)-4-methylpiperidine
CID 63156571
(7-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine
CID 82248393
1-(2,5-dimethoxyphenyl)-3,4-dihydro-2H-naphthalen-1-amine
CID 62800508

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine (CID 79017767) is [2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine is COc1ccc(OC)c(C2(CN)OCCCO2)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine?
The InChIKey is XVSOKFPKVQZEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-15-10-4-5-12(16-2)11(8-10)13(9-14)17-6-3-7-18-13/h4-5,8H,3,6-7,9,14H2,1-2H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine?
[2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine has a molecular weight of 253.30 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine is sourced from PubChem (CID 79017767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).