3,3-Diphenylpropylamine (HCID 79698)

Overview

has antiextensor effect & worsens clonic seizure produced by pentylenetetrazole; RN given refers to parent cpd

Names & identifiers

Preferred name: 3,3-Diphenylpropylamine
IUPAC: 3,3-diphenylpropan-1-amine
English name: 3,3-Diphenylpropylamine
Molecular formula: C15H17N
Molecular weight: 211.3

Names & synonyms

3,3-Diphenylpropylamine5586-73-23-3-DiphenylpropylamineC31E561S64NSC-137832J56.243BDTXSID30204458IEM-2011RefChem:485623DTXCID30126949226-984-33,3-diphenylpropan-1-amine

Show more names

3,3-diphenylpropylammoniumIEM 2011TIMTEC-BB SBB000517RARECHEM AL BW 0746DiphenylpropylaMineLABOTEST-BB LT000530923-diphenylpropyl amine3,3-diPHENYLPROPOLAMINE

Propylamine, 3,3-diphenyl-Benzenepropanamine, .gamma.-phenyl-MFCD00008202UNII-C31E561S64EINECS 226-984-3NSC137832NSC 1378323.3-diphenylpropylamine

Database identifiers

CAS: 5586-73-2
PubChem CID: 79698
DTXSID: DTXSID30204458
ChEMBL: CHEMBL609579
UNII: C31E561S64
EC Number: 226-984-3
Nikkaji: J56.243B

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 160

Physicochemical properties

Melting point: 29 · 29-31 °C (lit.)
Boiling point: 166 °C · 166°C 2mm
Density: 1.0382 · 1.0382 (rough estimate)
refractive index: 20 · n20/D 1.583(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Room Temperature, Under Inert Atmosphere
solubility: DMSO (Slghtly), Methanol (Slightly)
form: Oil
pka: 9.91 · 9.91±0.13(Predicted)
color: Yellow to Light Brown
BRN: 1958595 · 1958595
InChI: 1S/C15H17N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12,16H2
InChIKey: KISZTEOELCMZPY-UHFFFAOYSA-N
SMILES: NCCC(c1ccccc1)c2ccccc2
CAS DataBase Reference: 5586 · 5586-73-2(CAS DataBase Reference)
FDA UNII: 31 E561S64 · C31E561S64
NIST Chemistry Reference: 3 · 3,3-Diphenylpropylamine(5586-73-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39-36
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29214990 · 29214990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 4.1% (2 of 49) of reports.

Warning

H315 (95.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 10-01-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/7422

Hazard Classes and CategoriesSkin Irrit. 2 (95.9%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29214990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses3,3-Diphenylpropylamine is a metabolite of Prenylamine (P712800). 3,3-Diphenylpropylamine showed antiextensor effects as well as neuroexcitatory effects and antagonized barbital-induced loss of the righting reflex.

Uses3,3-Diphenylpropylamine was used as internal standard for simultaneous determination of D- and L-modafinil in human plasma using stereospecific high-performance liquid chromatographic method. It was used as starting reagent in the synthesis of 3,3-diphenylpropylisocyanate.