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

C12H16ClNO3 — CID 82132431

IUPAC[2-(5-chloro-2-methoxyphenyl)-1,3-dioxan-2-yl]methanamine
SMILESCOc1ccc(Cl)cc1C1(CN)OCCCO1
InChIInChI=1S/C12H16ClNO3/c1-15-11-4-3-9(13)7-10(11)12(8-14)16-5-2-6-17-12/h3-4,7H,2,5-6,8,14H2,1H3
InChIKeyRUAWUESGTVQSHF-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.90
Rot. Bonds3

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

[2-(5-chloro-2-methoxyphenyl)-1,3-dioxan-2-yl]methanamine (PubChem CID 82132431) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyphenyl)-1,3-dioxan-2-yl]methanamine.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyphenyl)-1,3-dioxan-2-yl]methanamine
PubChem CID82132431
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name[2-(5-chloro-2-methoxyphenyl)-1,3-dioxan-2-yl]methanamine
SMILESCOc1ccc(Cl)cc1C1(CN)OCCCO1
InChIInChI=1S/C12H16ClNO3/c1-15-11-4-3-9(13)7-10(11)12(8-14)16-5-2-6-17-12/h3-4,7H,2,5-6,8,14H2,1H3
InChIKeyRUAWUESGTVQSHF-UHFFFAOYSA-N
XLogP1.90
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine
CID 79017767
2-(5-chloro-2-methoxyphenyl)-2-methyl-1,3-dioxolane
CID 82128354
[2-(5-chloro-2-methoxyphenyl)spiro[3.5]nonan-2-yl]methanamine
CID 65007249
1-(5-chloro-2-methoxyphenyl)cyclobutan-1-amine
CID 43146587
3-(5-chloro-2-methoxyphenyl)-3-fluorocyclobutan-1-amine
CID 112564095
2-(5-chloro-2-methoxyphenyl)spiro[3.4]octan-2-amine
CID 65002776
2-[2-(4-methoxy-3-methylphenyl)-1,3-dioxan-2-yl]ethanamine
CID 82131625
1-(5-chloro-2-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine
CID 83692070
1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937782
N-[[1-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl]propan-2-amine
CID 62594787
N-[[1-(5-chloro-2-methoxyphenyl)cyclobutyl]methyl]propan-2-amine
CID 62594788
N-[[1-(5-chloro-2-methoxyphenyl)cyclohexyl]methyl]-2-methylpropan-2-amine
CID 63512396

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyphenyl)-1,3-dioxan-2-yl]methanamine?
The IUPAC name of [2-(5-chloro-2-methoxyphenyl)-1,3-dioxan-2-yl]methanamine (CID 82132431) is [2-(5-chloro-2-methoxyphenyl)-1,3-dioxan-2-yl]methanamine.
What is the SMILES notation for [2-(5-chloro-2-methoxyphenyl)-1,3-dioxan-2-yl]methanamine?
The canonical SMILES for [2-(5-chloro-2-methoxyphenyl)-1,3-dioxan-2-yl]methanamine is COc1ccc(Cl)cc1C1(CN)OCCCO1.
What is the InChIKey of [2-(5-chloro-2-methoxyphenyl)-1,3-dioxan-2-yl]methanamine?
The InChIKey is RUAWUESGTVQSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-15-11-4-3-9(13)7-10(11)12(8-14)16-5-2-6-17-12/h3-4,7H,2,5-6,8,14H2,1H3.
What are the key properties of [2-(5-chloro-2-methoxyphenyl)-1,3-dioxan-2-yl]methanamine?
[2-(5-chloro-2-methoxyphenyl)-1,3-dioxan-2-yl]methanamine has a molecular weight of 257.72 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyphenyl)-1,3-dioxan-2-yl]methanamine is sourced from PubChem (CID 82132431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).