1-(1H-indol-3-yl)-2-methylpropan-2-amine

HCID 9353

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 304-53-0
Standard SMILES: CC(C)(N)Cc1c[nH]c2ccccc12
InChIKey: WREHPEFXXFJIIJ-UHFFFAOYSA-N
Molecular formula: C12H16N2
Average molar mass: 188.27 g/mol
Monoisotopic mass: 188.13134852

Names & identifiers

Preferred name: 1-(1H-indol-3-yl)-2-methylpropan-2-amine
IUPAC: 1-(1H-indol-3-yl)-2-methylpropan-2-amine
English name: 1-(Indol-3-yl)-2-methylpropan-2-amine
Molecular formula: C12H16N2
Molecular weight: 188.27

Names & synonyms

1-(1H-indol-3-yl)-2-methylpropan-2-amineRefChem:420065800-136-8304-53-0INDOLE, 3-(2-AMINO-2-METHYLPROPYL)-MFCD01719186a,a-Dimethyltryptaminealpha,alpha-DimethyltryptamineBRN 01278331H-Indole-3-ethanamine, alpha,alpha-dimethyl-Ro 3-1638ADiMT freebase

Show more names

α,α-Dimethyltryptamine3-(2-amino-2-methylpropyl)-indol3-(2-Amino-2,2-dimethylethyl)indole1H-Indole-3-ethanamine, α,α-dimethyl-1-(Indol-3-yl)-2-methylpropan-2-amine

alpha,alpha-Dimethyl-1H-indole-3-ethanamine; 1-(1H-Indol-3-yl)-2-methylpropan-2-amine; 3-(2-Amino-2,2-dimethylethyl)indole; alpha,alpha-Dimethyl-3-indoleethanamine; Ro 3-16381H-Indole-3-ethanamine,a,a-dimethyl-5-22-10-00183 (Beilstein Handbook Reference)SCHEMBL4100216SCHEMBL9794857SCHEMBL30354035DTXSID10184481WREHPEFXXFJIIJ-UHFFFAOYSA-N

Database identifiers

CAS: 304-53-0
PubChem CID: 9353
DTXSID: DTXSID10184481
EC Number: 800-136-8

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 41.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 200

Physicochemical properties

Melting point: 130 · 130-131℃
Boiling point: 349 · 349.0±17.0 °C(Predicted)
Density: 1.098 · 1.098±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Storage temp. -20°C
solubility: 3 · MeOH, CHCl3, DMSO
form: Solid
pka: 17.52 · 17.52±0.30(Predicted)
color: Off-white
EWG's Food Scores: 1 · 1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 301 · P301+P312+P330
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Acute Tox. 4 (25%)；Skin Irrit. 2 (50%)；Eye Irrit. 2 (75%)；Acute Tox. 4 (25%)；STOT SE 3 (50%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H302
Precautionary statements: P301+P312+P330

Chemistry & industry

Applications

Usesα,α-Dimethyltryptamine is an intermediate in the synthesis of Bucindolol (B689430) which is a high-affinity, competitive beta blocker used in the treatment of congestive heart failure and hypertension.