benzyl[2-(2-methoxyphenoxy)ethyl]amine (CED0179952)

Record Information

Version

1.0

Creation Date

2016-06-03 10:02:57 UTC

Update Date

2026-08-19 16:21:58 UTC

SynCED ID

CED0179952

Secondary Accession Numbers

CHEM042644

Identification

Common Name

benzyl[2-(2-methoxyphenoxy)ethyl]amine

Class

Small Molecule

Description

benzyl[2-(2-methoxyphenoxy)ethyl]amine belongs to the phenylmethylamines, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C16H19NO2 and an average molecular weight of 257.33 g/mol. It has been identified in one recorded source: indoor air, dust, and atmospheric transport. The recorded route of exposure for this substance is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₁₉NO₂

Average Molecular Mass

257.333 g/mol

Monoisotopic Mass

257.142 g/mol

CAS Registry Number

3246-03-5

IUPAC Name

benzyl[2-(2-methoxyphenoxy)ethyl]amine

Traditional Name

benzyl[2-(2-methoxyphenoxy)ethyl]amine

SMILES

COC1=CC=CC=C1OCCNCC1=CC=CC=C1

InChI Identifier

InChI=1S/C16H19NO2/c1-18-15-9-5-6-10-16(15)19-12-11-17-13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3

InChI Key

SZDYRZVWNVIYGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylmethylamines

Alternative Parents

Substituents

Anisole
Benzylamine
Phenol ether
Phenylmethylamine
Methoxybenzene
Phenoxy compound
Aralkylamine
Alkyl aryl ether
Secondary amine
Ether
Secondary aliphatic amine
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.021 g/L	ALOGPS
logP	2.89	ALOGPS
logP	3.02	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	8.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	30.49 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	76.32 m³·mol⁻¹	ChemAxon
Polarizability	29.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-6290000000-9366bd0a1c4eb9b3d3fe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9410000000-05e83fbfcc6db51c7857	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-3294ecf812df374d8ade	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0390000000-227b3348ef65495d21d1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ab9-2940000000-425d516f9599be11c714	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6r-9400000000-bea4d13ff1f425db4c3b	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
804.0 Log mg/kg [450:1400]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.462 Applicability Domain 0.511 Statistical Significance 0.0116 Supporting Reference Compounds 1103 E-value 90.4608
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.455 Applicability Domain 0.511 Statistical Significance 0.0084 Supporting Reference Compounds 861 E-value 65.1598
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	Prediction Confidence Score 0.441 Applicability Domain 0.511 Statistical Significance 0.0066 Supporting Reference Compounds 524 E-value 51.6919
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	Prediction Confidence Score 0.439 Applicability Domain 0.511 Statistical Significance 0.01 Supporting Reference Compounds 528 E-value 78.0049
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.43 Applicability Domain 0.45 Statistical Significance 0.0016 Supporting Reference Compounds 373 E-value 12.6116
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.428 Applicability Domain 0.48 Statistical Significance 0.013 Supporting Reference Compounds 953 E-value 101.126
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.428 Applicability Domain 0.45 Statistical Significance 0.0034 Supporting Reference Compounds 234 E-value 26.7801
Click to view 3D structure	Alpha-1D adrenergic receptor	P25100	Humans	Predicted (SEA)	Prediction Confidence Score 0.425 Applicability Domain 0.48 Statistical Significance 0.0031 Supporting Reference Compounds 258 E-value 24.289
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.421 Applicability Domain 0.5 Statistical Significance 0.0102 Supporting Reference Compounds 541 E-value 79.4841
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.418 Applicability Domain 0.45 Statistical Significance 0.0067 Supporting Reference Compounds 406 E-value 51.9254
Click to view 3D structure	Beta-2 adrenergic receptor	P07550	Humans	Predicted (SEA)	Prediction Confidence Score 0.414 Applicability Domain 0.451 Statistical Significance 0.0021 Supporting Reference Compounds 258 E-value 16.7376
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.413 Applicability Domain 0.48 Statistical Significance 0.0063 Supporting Reference Compounds 376 E-value 49.2786
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	Prediction Confidence Score 0.413 Applicability Domain 0.48 Statistical Significance 0.0041 Supporting Reference Compounds 298 E-value 31.9182
Click to view 3D structure	Beta-1 adrenergic receptor	P34971	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.404 Applicability Domain 0.451 Statistical Significance 2.70e-04 Supporting Reference Compounds 13 E-value 2.10193
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.4 Applicability Domain 0.462 Statistical Significance 0.0087 Supporting Reference Compounds 536 E-value 67.8845
Click to view 3D structure	Muscarinic acetylcholine receptor M3	Q8VH26	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.388 Applicability Domain 0.45 Statistical Significance 4.40e-04 Supporting Reference Compounds 52 E-value 3.42537
Click to view 3D structure	Alpha-1A adrenergic receptor	P43140	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.38 Applicability Domain 0.418 Statistical Significance 0.0062 Supporting Reference Compounds 208 E-value 48.2665
Click to view 3D structure	Alpha-1B adrenergic receptor	P15823	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.38 Applicability Domain 0.418 Statistical Significance 0.0029 Supporting Reference Compounds 130 E-value 22.5763
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.373 Applicability Domain 0.418 Statistical Significance 0.0102 Supporting Reference Compounds 425 E-value 79.7176
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	Prediction Confidence Score 0.37 Applicability Domain 0.462 Statistical Significance 0.0079 Supporting Reference Compounds 201 E-value 61.1895
Click to view 3D structure	Alpha-1D adrenergic receptor	P23944	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.368 Applicability Domain 0.386 Statistical Significance 0.003 Supporting Reference Compounds 105 E-value 23.1212
Click to view 3D structure	Beta-1 adrenergic receptor	P08588	Humans	Predicted (SEA)	Prediction Confidence Score 0.365 Applicability Domain 0.451 Statistical Significance 0.0029 Supporting Reference Compounds 180 E-value 22.8098
Click to view 3D structure	Inward rectifier potassium channel 2	P35561	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.364 Applicability Domain 0.364 Statistical Significance 3.80e-04 Supporting Reference Compounds 1 E-value 2.95827
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.355 Applicability Domain 0.418 Statistical Significance 0.0123 Supporting Reference Compounds 487 E-value 95.7545
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.418 Statistical Significance 0.0252 Supporting Reference Compounds 823 E-value 196.102