(S)-N-tert-butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide (CED0156902)

Record Information

Version

1.0

Creation Date

2016-06-03 12:40:13 UTC

Update Date

2026-08-19 06:52:02 UTC

Accession Number

CHEM044899

Identification

Common Name

(S)-N-tert-butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

Class

Small Molecule

Description

(S)-N-tert-butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide is an organic compound with the formula C14H20N2O and an average molecular weight of 232.33 g/mol. (S)-N-tert-butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This substance is found in or released from five recorded sources. These include electrical and electronic equipment such as amplifiers, sparking plugs, and thin magnetic films. Additionally, it is associated with food, food processing and cookware, specifically the preparation of wine or sparkling wine. It is also identified in household cleaning and consumer products, including non electric simulated smoking devices.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₂₀N₂O

Average Molecular Mass

232.327 g/mol

Monoisotopic Mass

232.158 g/mol

CAS Registry Number

149182-72-9

IUPAC Name

(3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboximidic acid

Traditional Name

(3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboximidic acid

SMILES

[H][C@]1(CC2=CC=CC=C2CN1)C(O)=NC(C)(C)C

InChI Identifier

InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1

InChI Key

DMJXRYSGXCLCFP-LBPRGKRZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Tetrahydroisoquinoline
Aralkylamine
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Secondary aliphatic amine
Secondary amine
Organoheterocyclic compound
Azacycle
Organopnictogen compound
Amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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

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	0.33 g/L	ALOGPS
logP	1.82	ALOGPS
logP	0.38	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.06	ChemAxon
pKa (Strongest Basic)	7.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	44.62 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.49 m³·mol⁻¹	ChemAxon
Polarizability	26.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0089-7590000000-65effdf41e7afa5ef60b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00e9-9800000000-c7fdd9825f53826c1dbc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pb9-6900000000-f347abafd6e4354d1215	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-375e0427b554f91b23bb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0089-5390000000-34b7fc9ef4e12939f556	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9400000000-2071c19d8f699aee287b	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
549.0	Log mg/kg	[310:980]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
505	Amplifiers	Electrical & Electronic Equipment	Not Available
533	Sparking Plugs	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	Textiles, leather & furnishings	Not Available
649	Pins Clothes	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	C-X-C chemokine receptor type 4	P61073	Humans	Predicted (SEA)	60.9559
Click to view 3D structure	Disintegrin and metalloproteinase domain-containing protein 17	P78536	Humans	Predicted (SEA)	718.86
Click to view 3D structure	Melanocortin receptor 4	P32245	Humans	Predicted (SEA)	420.853
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	4343.83
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	2057.32
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	2424.77
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	2130.5
Click to view 3D structure	Melanocortin receptor 5	P35345	Rattus norvegicus	Predicted (SEA)	32.3853
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	2748.62
Click to view 3D structure	D(1A) dopamine receptor	P18901	Rattus norvegicus	Predicted (SEA)	1049.49
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	1523.82
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	6203.42
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	6296.13
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	3394.62
Click to view 3D structure	D(1A) dopamine receptor	P50130	Sus scrofa	Predicted (SEA)	588.307
Click to view 3D structure	Phenylethanolamine N-methyltransferase	P11086	Humans	Predicted (SEA)	5.13805
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	4482.64
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	2431.7
Click to view 3D structure	Phenylethanolamine N-methyltransferase	P10938	Bovine	Predicted (SEA)	2.41333
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	798.967
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	660.551
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	2336.49
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	1336.36
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	629.956
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	1201.68