ContaminantDB: N-Butyl-2,2,6,6-tetramethylpiperidin-4-amine

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:48:25 UTC

Update Date

2016-11-09 01:14:29 UTC

Accession Number

CHEM012011

Identification

Common Name

N-Butyl-2,2,6,6-tetramethylpiperidin-4-amine

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
N-Acetyltyrosinamide	MeSH
N-Acetyltyrosylamide	MeSH
(2S)-2-[(1-Hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propanimidate	Generator

Chemical Formula

C₁₁H₁₄N₂O₃

Average Molecular Mass

222.244 g/mol

Monoisotopic Mass

222.100 g/mol

CAS Registry Number

36177-92-1

IUPAC Name

(2S)-2-[(1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propanimidic acid

Traditional Name

(2S)-2-[(1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propanimidic acid

SMILES

[H][C@@](CC1=CC=C(O)C=C1)(N=C(C)O)C(O)=N

InChI Identifier

InChI=1S/C11H14N2O3/c1-7(14)13-10(11(12)16)6-8-2-4-9(15)5-3-8/h2-5,10,15H,6H2,1H3,(H2,12,16)(H,13,14)/t10-/m0/s1

InChI Key

RJNKBEQRBIJDNM-JTQLQIEISA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
Benzenoid
Fatty acyl
Acetamide
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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

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	0.18 g/L	ALOGPS
logP	0.48	ALOGPS
logP	-1.2	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-3.2	ChemAxon
pKa (Strongest Basic)	12.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	96.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.82 m³·mol⁻¹	ChemAxon
Polarizability	22.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00fr-0790000000-59d5c350e7496fdf2fcf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-057r-0920000000-16b8283bcc743b8d681b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-3900000000-973cb99c93c67bf52c08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2590000000-feff004e0294f64f068f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-6930000000-d7f90ac8cd3e96b9e14b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-ce208d2b2c522160cec7	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

735956

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-Butyl-2,2,6,6-tetramethylpiperidin-4-amine (CHEM012011)

Structure for CHEM012011: N-Butyl-2,2,6,6-tetramethylpiperidin-4-amine