3-(Dimethylamino)-1-phenylpropan-1-ol

HCID 110665CAS 36296-95-4

Substructure search Find similar structures

Basic information

Standard SMILES: CN(C)CCC(O)c1ccccc1
InChIKey: VELGOYBSKBKQFF-UHFFFAOYSA-N
Molecular formula: C11H17NO
Average molar mass: 179.26 g/mol
Monoisotopic mass: 179.13101416

Names & identifiers

Preferred name: 3-(Dimethylamino)-1-phenylpropan-1-ol
IUPAC: 3-(dimethylamino)-1-phenylpropan-1-ol
English name: 3-dimethylamino-1-phenyl-propan-1-ol
Molecular formula: C11H17NO
Molecular weight: 179.26

Names & synonyms

3-(dimethylamino)-1-phenylpropan-1-olDTXSID30970883RefChem:495019DTXCID50896359611-283-05554-64-33-Dimethylamino-1-phenyl-propan-1-olN,N-Dimethyl-3-phenyl-3-hydroxypropylamine3-Dimethylamino-1-phenyl-1-propanolMFCD000911353-(DIMETHYLAMINO)-1-PHENYL-1-PROPANOLN,N-dimethyl-3-phenyl-3-hydroxy-propanamine

Show more names

1-Phenyl-3-(dimethylamino)-1-propanolα-[2-(Dimethylamino)ethyl]benzenemethanolN,N-Dimethyl-3-hydroxy-3-phenylpropylamine3-Hydroxy-n,n-dimethyl-3-phenyl propylamineBenzeneMethanol, a-[2-(diMethylaMino)ethyl]-Benzenemethanol, α-[2-(dimethylamino)ethyl]-

Atomoxetine Impurity 203-dimethylamino-1-phenylpropan-1-ol3-(Dimethylamino)-1-phenyl-propan-1-olUSAF EL-801-Propanol, 3-dimethylamino-1-phenyl-36296-95-4Oprea1_048909Oprea1_362931

Database identifiers

CAS: 36296-95-4、5554-64-3
PubChem CID: 110665
DTXSID: DTXSID30970883
ChEMBL: CHEMBL120990
EC Number: 611-283-0、803-405-8
Nikkaji: J50.974D

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 23.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 130

Experimental & physicochemical properties

Solubility13.3 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 47 · 47-48℃
Boiling point: 128 · 128-130℃ (3 Torr)
Density: 1.011 · 1.011±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 14.21 · 14.21±0.20(Predicted)
EWG's Food Scores: 1 · 1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H332-H335-H312-H302
Precautionary statements: 280 · P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312
HS Code: 2921490090 · 2921490090

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315 (100%): 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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

Hazard information

Hazard Classes and Categories · 2 items

Acute Tox. 4 (100%)

Skin Irrit. 2 (100%)

Safety data

hs_code: 2921490090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H332-H335-H312-H302
Precautionary statements: P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312

Chemistry & industry

Applications · 1 item

Uses3-Dimethylamino-1-phenyl-1-propanol is a useful synthetic intermediate. It can be used to prepare phenoxyphenyl diamine-based histamine H3 antagonists with serotonin reuptake inhibitor activities. It is also used to synthesize indolyl aryl propanamines as dual acting norepinephrine and serotonin reuptake inhibitors.