NAV

Trimethyldiphenylpropylamine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Trimethyldiphenylpropylamine
DrugBank Accession Number
DB13361
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 253.389
Monoisotopic: 253.183049745
Chemical Formula
C18H23N
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

ATC Codes
A03AX30 — Trimethyldiphenylpropylamine
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylmethanes
Direct Parent
Diphenylmethanes
Alternative Parents
Aralkylamines / Trialkylamines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Aralkylamine / Aromatic homomonocyclic compound / Diphenylmethane / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Tertiary aliphatic amine / Tertiary amine
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
P4X899446U
CAS number
13957-55-6
InChI Key
NSHMKXVHJBBKTN-UHFFFAOYSA-N
InChI
InChI=1S/C18H23N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3
IUPAC Name
(4,4-diphenylbutan-2-yl)dimethylamine
SMILES
CC(CC(C1=CC=CC=C1)C1=CC=CC=C1)N(C)C

References

General References
Not Available
ChemSpider
28729
ChEBI
136024
ChEMBL
CHEMBL3707363
Wikipedia
Trimethyldiphenylpropylamine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00539 mg/mLALOGPS
logP4.13ALOGPS
logP4.49Chemaxon
logS-4.7ALOGPS
pKa (Strongest Basic)9.91Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area3.24 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity83.02 m3·mol-1Chemaxon
Polarizability30.56 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-014i-7930000000-ddada575b49488bfc9ab
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-3490000000-91dfb46374b73d3551c3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfr-1090000000-c4836f5176e879e2846e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-107i-7890000000-25da8b1b4ab59c07e1eb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gir-4940000000-9b5e40f61901f0b4ce0b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pc3-4900000000-c9456aaf7fbd1b7043ab
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-4900000000-dea776b3187d0818d258
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-157.40848
predicted
DeepCCS 1.0 (2019)
[M+H]+159.76648
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.85962
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:40 / Updated at June 12, 2020 16:53