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454476-59-6

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Basic Information
CAS No.: 454476-59-6
Name: 4-Amino-3,5-dimethylbenzenepropanol
Article Data: 2
Molecular Structure:
Molecular Structure of 454476-59-6 (4-Amino-3,5-dimethylbenzenepropanol)
Formula: C11H17NO
Molecular Weight: 179.25
Synonyms: 4-Amino-3,5-dimethylbenzenepropanol;
Density: 1.048 g/cm3
Boiling Point: 331.278 °C at 760 mmHg
Flash Point: 154.152 °C
PSA: 46.25000
LogP: 2.39170
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Specification

The 4-Amino-3,5-dimethylbenzenepropanol has CAS registry number 454476-59-6. Its molecular formula is C11H17NO and molecular weight is 179.25. What's more, its systematic name is 3-(4-Amino-3,5-dimethylphenyl)propan-1-ol.

Physical properties about the 4-Amino-3,5-dimethylbenzenepropanol are: (1)ACD/LogP: 1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 8; (6)ACD/BCF (pH 7.4): 8; (7)ACD/KOC (pH 5.5): 143; (8)ACD/KOC (pH 7.4): 159; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 46.25 Å2; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 55.856 cm3; (15)Molar Volume: 171.094 cm3; (16)Surface Tension: 44.342 dyne/cm; (17)Density: 1.048 g/cm3; (18)Flash Point: 154.152 °C; (19)Enthalpy of Vaporization: 60.582 kJ/mol; (20)Boiling Point: 331.278 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc1cc(CCCO)cc(C)c1N
(2) InChI: InChI=1/C11H17NO/c1-8-6-10(4-3-5-13)7-9(2)11(8)12/h6-7,13H,3-5,12H2,1-2H3
(3) InChIKey: ZOLHJKXYRQTXFY-UHFFFAOYAS