CAS 809282-20-0 (alphaR)-alpha-[(1S)-2-(Dimethylamino)-1-methylethyl]-alpha-ethyl-3-methoxybenzenemethanol (HCID 9942979)

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Basic information

CAS: 809282-20-0
Standard SMILES: CC[C@](O)(c1cccc(OC)c1)[C@@H](C)CN(C)C
InChIKey: PZNRRUTVGXCKFC-SWLSCSKDSA-N
Molecular formula: C15H25NO2
Average molar mass: 251.36 g/mol
Monoisotopic mass: 251.18852904

Names & identifiers

Preferred name: (alphaR)-alpha-[(1S)-2-(Dimethylamino)-1-methylethyl]-alpha-ethyl-3-methoxybenzenemethanol
IUPAC: (2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
English name: (2S,3R)-1-(Dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
Molecular formula: C15H25NO2
Molecular weight: 251.36

Names & synonyms

(alphaR)-alpha-[(1S)-2-(Dimethylamino)-1-methylethyl]-alpha-ethyl-3-methoxybenzenemethanol(alphaR)-alpha-((1S)-2-(Dimethylamino)-1-methylethyl)-alpha-ethyl-3-methoxybenzenemethanolRefChem:405704(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-olMFCD18207018(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methyl-3-pentanol9LYD9Y2QUYSCHEMBL669921(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methyl pentan-3-olPZNRRUTVGXCKFC-SWLSCSKDSA-NCS-M0175JHB28220

Show more names

(2S,3R)-1-(Dimethylamino)-3-(3-methoxyphenyl)-2-methylpe(2S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol(2S,3R)-1-(Dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan...(2R,3S)-1-(Dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol(2S,3S)-1-(Dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol(2S ,3R)-1 -(Dimethylamino}-3-(3-methoxyphenyl)-2-methylpentan-3-01(2R,3S)-1-(DiMethylaMino)-3-(3-Methoxyphenyl)-2-Methyl-3-pentanol hydrochloride

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 32.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 18
Formal charge: 0
Complexity: 245

Physicochemical properties

Boiling point: 362.9 · 362.9±37.0 °C(Predicted)
Density: 1 · 1.000
storage temp.: Sealed in dry,Room Temperature
form: Solid:crystalline
pka: 14.27 · 14.27±0.29(Predicted)
InChI: InChI=1/C15H25NO2/c1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5/h7-10,12,17H,6,11H2,1-5H3/t12-,15+/s3
InChIKey: PZNRRUTVGXCKFC-GHLNEVLRNA-N
SMILES: C(N(C)C)[C@H](C)[C@](C1=CC=CC(OC)=C1)(O)CC |&1:4,6,r|
Symbol(GHS): 7 · GHS07
Signal word: Danger
Hazard statements: 318 · H318-H302
Precautionary statements: 280 · P280-P305+P351+P338-P310-P264-P270-P301+P312-P330-P501
REACH Registrations: Active

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS07
Hazard statements: H318-H302
REACH Registrations: Active
Precautionary statements: P280-P305+P351+P338-P310-P264-P270-P301+P312-P330-P501