ContaminantDB: N-(3-methoxypropyl)-1,4-benzodioxan-2-methylamine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:28:03 UTC

Update Date

2016-11-09 01:22:50 UTC

Accession Number

CHEM042965

Identification

Common Name

N-(3-methoxypropyl)-1,4-benzodioxan-2-methylamine

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(3-Methoxypropyl)-1,4-benzodioxan-2-methylamine	MeSH
N-(3-Methoxypropyl)-1,4-benzodioxan-2-methylamine monohydrochloride	MeSH
Quiloflex	MeSH

Chemical Formula

C₁₃H₁₉NO₃

Average Molecular Mass

237.299 g/mol

Monoisotopic Mass

237.136 g/mol

CAS Registry Number

2307-81-5

IUPAC Name

[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl](3-methoxypropyl)amine

Traditional Name

(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(3-methoxypropyl)amine

SMILES

COCCCNCC1COC2=CC=CC=C2O1

InChI Identifier

InChI=1S/C13H19NO3/c1-15-8-4-7-14-9-11-10-16-12-5-2-3-6-13(12)17-11/h2-3,5-6,11,14H,4,7-10H2,1H3

InChI Key

GRPLGTPSEOTLHW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxanes

Sub Class

Benzo-1,4-dioxanes

Direct Parent

Benzo-1,4-dioxanes

Alternative Parents

Substituents

Benzo-1,4-dioxane
Alkyl aryl ether
Para-dioxin
Benzenoid
Dialkyl ether
Secondary aliphatic amine
Ether
Secondary amine
Oxacycle
Organonitrogen compound
Amine
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.89 g/L	ALOGPS
logP	1.59	ALOGPS
logP	1.19	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	9.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	39.72 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	65.32 m³·mol⁻¹	ChemAxon
Polarizability	26.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2090000000-854927b403dfcb8d003e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9530000000-5f7ec2ff8135c849265a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fu-9000000000-a093cd3f1689933cb8ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1290000000-37ae6b3803b08f478359	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9670000000-f0c6734744093dae956f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052o-9200000000-9296e3a37f75be5621a4	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

16828

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

N-(3-methoxypropyl)-1,4-benzodioxan-2-methylamine (CHEM042965)

Structure for CHEM042965: N-(3-methoxypropyl)-1,4-benzodioxan-2-methylamine