α,α-bis[4-(dimethylamino)phenyl]-4-(phenylamino)naphthalene-1-methanol (CED0148311)

Record Information

Version

1.0

Creation Date

2016-06-03 13:12:56 UTC

Update Date

2026-08-22 11:07:45 UTC

Accession Number

CHEM045393

Identification

Common Name

α,α-bis[4-(dimethylamino)phenyl]-4-(phenylamino)naphthalene-1-methanol

Class

Small Molecule

Description

α,α-bis[4-(dimethylamino)phenyl]-4-(phenylamino)naphthalene-1-methanol belongs to the naphthalenes, a class of benzenoids within the organic compounds. This compound has the chemical formula C33H33N3O and an average molecular weight of 487.65 g/mol. Industrially, it is utilized as a dye. It has been identified in one recorded source, which is drinking water and water supply, specifically drinking water. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₃H₃₃N₃O

Average Molecular Mass

487.647 g/mol

Monoisotopic Mass

487.262 g/mol

CAS Registry Number

6786-83-0

IUPAC Name

bis[4-(dimethylamino)phenyl][4-(phenylamino)naphthalen-1-yl]methanol

Traditional Name

bis[4-(dimethylamino)phenyl][4-(phenylamino)naphthalen-1-yl]methanol

SMILES

CN(C)C1=CC=C(C=C1)C(O)(C1=CC=C(C=C1)N(C)C)C1=CC=C(NC2=CC=CC=C2)C2=CC=CC=C12

InChI Identifier

InChI=1S/C33H33N3O/c1-35(2)27-18-14-24(15-19-27)33(37,25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26/h5-23,34,37H,1-4H3

InChI Key

WNDULEJVCPEASN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Monocyclic benzene moiety
Tertiary alcohol
Tertiary amine
Secondary amine
Amine
Aromatic alcohol
Alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.00034 g/L	ALOGPS
logP	6.86	ALOGPS
logP	7.28	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	13.01	ChemAxon
pKa (Strongest Basic)	5.03	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	7	ChemAxon
Refractivity	157.11 m³·mol⁻¹	ChemAxon
Polarizability	57.46 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0000900000-8eacafd79f5e246c2a2b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-007a-0024900000-b85f0a8cbf54bba3cd65	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-4945600000-ee0edf6f9bb58c33425d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0000900000-d2e0cebabd4f64d607c6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0411900000-0d05e696caa99e41141a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0v4l-5932100000-4b92eaeebf3bda2f9030	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
818.0	Log mg/kg	[460:1500]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	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	Patatin-like phospholipase domain-containing protein 2	Q8BJ56	Mus musculus	Predicted (SEA)	13.7793
Click to view 3D structure	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	133.979
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	107.977
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	1423.32
Click to view 3D structure	Luciferin 4-monooxygenase	P08659	Photinus pyralis	Predicted (SEA)	373.521
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	129.463
Click to view 3D structure	Histone deacetylase 4	P56524	Humans	Predicted (SEA)	1019.98
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	2285.96
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	1578.63
Click to view 3D structure	Histone deacetylase 2	Q92769	Humans	Predicted (SEA)	1630.32
Click to view 3D structure	Oxysterols receptor LXR-alpha	Q13133	Humans	Predicted (SEA)	200.306
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	3992.65
Click to view 3D structure	Oxysterols receptor LXR-beta	P55055	Humans	Predicted (SEA)	170.879
Click to view 3D structure	Mitogen-activated protein kinase 14	Q16539	Humans	Predicted (SEA)	3207.23
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	3261.26
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	3737.0
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	3564.79
Click to view 3D structure	Activin receptor type-1	Q04771	Humans	Predicted (SEA)	2261.44
Click to view 3D structure	ALK tyrosine kinase receptor	Q9UM73	Humans	Predicted (SEA)	3270.76
Click to view 3D structure	Serine/threonine-protein kinase PAK 4	O96013	Humans	Predicted (SEA)	3325.25
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	3765.88
Click to view 3D structure	Death-associated protein kinase 3	O43293	Humans	Predicted (SEA)	3003.73
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 4	O95819	Humans	Predicted (SEA)	3384.26
Click to view 3D structure	G-protein coupled receptor 55	Q9Y2T6	Humans	Predicted (SEA)	588.696
Click to view 3D structure	Testis-specific serine/threonine-protein kinase 4	Q6SA08	Humans	Predicted (SEA)	70.4535