Basic information
- Name:
Benzenepropanol, g-(dimethylamino)-, (gS)-
- Superlist Name:
- (S)-3-Dimethylamino-3-phenylpropanol
- CAS No.:
82769-75-3
- Molecular Structure:
- Formula:
- C11H17NO
- Molecular Weight:
- 179.26
- Synonyms:
- Benzenepropanol,g-(dimethylamino)-, (S)-;
- Density:
- 1.011 g/cm3
- Boiling Point:
- 281.5 °C at 760 mmHg
- Flash Point:
- 98.5 °C
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Specification
The (S)-3-Dimethylamino-3-phenylpropanol, with CAS registry number 82769-75-3, has the systematic name of benzenepropanol, γ-(dimethylamino)-, (gammaS)-. Besides this, it is also called (3S)-3-(Dimethylamino)-3-phenylpropan-1-ol. And the chemical formula of this chemical is C11H17NO.
Physical properties of (S)-3-Dimethylamino-3-phenylpropanol: (1)ACD/LogP: 1.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.36; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 12.71; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 23.47 Å2; (12)Index of Refraction: 1.532; (13)Molar Refractivity: 54.95 cm3; (14)Molar Volume: 177.2 cm3; (15)Polarizability: 21.78×10-24cm3; (16)Surface Tension: 39.4 dyne/cm; (17)Enthalpy of Vaporization: 54.96 kJ/mol; (18)Vapour Pressure: 0.00168 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CN(C)[C@@H](CCO)c1ccccc1
(2)InChI: InChI=1/C11H17NO/c1-12(2)11(8-9-13)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3/t11-/m0/s1
(3)InChIKey: LPTVKPNWVGBWSU-NSHDSACABR
(4)Std. InChI: InChI=1S/C11H17NO/c1-12(2)11(8-9-13)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3/t11-/m0/s1
(5)Std. InChIKey: LPTVKPNWVGBWSU-NSHDSACASA-N
