ContaminantDB: 4,4'-bis(dimethylamino)-4''-(methylamino)trityl alcohol

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:00:58 UTC

Update Date

2016-11-09 01:23:18 UTC

Accession Number

CHEM045276

Identification

Common Name

4,4'-bis(dimethylamino)-4''-(methylamino)trityl alcohol

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₂₉N₃O

Average Molecular Mass

375.516 g/mol

Monoisotopic Mass

375.231 g/mol

CAS Registry Number

561-41-1

IUPAC Name

bis[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methanol

Traditional Name

bis[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methanol

SMILES

CNC1=CC=C(C=C1)C(O)(C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C

InChI Identifier

InChI=1S/C24H29N3O/c1-25-21-12-6-18(7-13-21)24(28,19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17,25,28H,1-5H3

InChI Key

MAGJOSJRYKEYAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Triphenyl compounds

Sub Class

Not Available

Direct Parent

Triphenyl compounds

Alternative Parents

Substituents

Triphenyl compound
Phenylalkylamine
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Tertiary alcohol
Tertiary amine
Secondary amine
Alcohol
Aromatic alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
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	0.041 g/L	ALOGPS
logP	4.66	ALOGPS
logP	4.33	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.98	ChemAxon
pKa (Strongest Basic)	5.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	38.74 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.36 m³·mol⁻¹	ChemAxon
Polarizability	44.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-4b95807254d34456b600	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0119000000-06ab38df58826eb148f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-4938000000-6281161775cc86918113	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0019000000-f7e1cfb6ec356762f44e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0937000000-563173fc05b670317efc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pi0-2920000000-191a9f9aaf387f1c7c5e	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

68414

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

4,4'-bis(dimethylamino)-4''-(methylamino)trityl alcohol (CHEM045276)

Structure for CHEM045276: 4,4'-bis(dimethylamino)-4''-(methylamino)trityl alcohol