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4720-29-0

Basic Information
CAS No.: 4720-29-0
Name: N-Benzyl-3-aminopropan-1-ol
Article Data: 56
Molecular Structure:
Molecular Structure of 4720-29-0 (N-Benzyl-3-aminopropan-1-ol)
Formula: C10H15NO
Molecular Weight: 165.235
Synonyms: 1-Propanol,3-(benzylamino)- (6CI,7CI,8CI);3-(Benzylamino)-1-propanol;N-Benzyl-3-aminopropanol;N-Benzyl-3-propanolamine;N-Benzyl-N-(3-hydroxypropyl)amine;N-Benzylpropanolamine;NSC 165603;NSC 17283;N-Benzyl-3-aminopropan-1-ol;
EINECS: 225-210-1
Density: 1.022g/cm3
Boiling Point: 289.8 °C at 760 mmHg
Flash Point: 117.9 °C
PSA: 32.26000
LogP: 1.54950
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Specification

The N-Benzyl-3-aminopropan-1-ol with the cas number 4720-29-0 is also called 1-Propanol,3-[(phenylmethyl)amino]-. Both the systematic name and IUPAC name are 3-(benzylamino)propan-1-ol. Its EINECS registry number is 225-210-1. The molecular formula is C10H15NO.

The properties of the chemical are: (1)ACD/LogP: 1.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.93; (4)ACD/LogD (pH 7.4): -0.88; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 12.47Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 50.19 cm3; (15)Molar Volume: 161.5 cm3; (16)Polarizability: 19.89×10-24cm3; (17)Surface Tension: 40.6 dyne/cm; (18)Enthalpy of Vaporization: 55.89 kJ/mol; (19)Vapour Pressure: 0.000991 mmHg at 25°C.

Preparation: This chemical can be prepared by the reaction of benzaldehyde and 3-amino-propan-1-ol. This reaction needs reagent H2 and catalyst Pt.

Uses: This chemical can react with morpholine to prepare 3-benzyl-2-morpholin-4-yl-[1,3,2]oxazaphosphinane. This reaction needs reagent PCl3. The yield is 46%.

You can still convert the following datas into molecular structure:
(1)SMILES: OCCCNCc1ccccc1
(2)InChI: InChI=1/C10H15NO/c12-8-4-7-11-9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2
(3)InChIKey: ZQJXSIOFSZYGMH-UHFFFAOYAX