The N-Boc-3-chloropropylamine is an organic compound with the formula C8H16ClNO2. The IUPAC name of this chemical is tert-butyl N-(3-chloropropyl)carbamate. With the CAS registry number 116861-31-5, it is also named as carbamic acid, N-(3-chloropropyl)-, 1,1-dimethylethyl ester. The product's category is N-BOC.
The other characteristics of N-Boc-3-chloropropylamine can be summarized as: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 23; (6)ACD/BCF (pH 7.4): 23; (7)ACD/KOC (pH 5.5): 332; (8)ACD/KOC (pH 7.4): 332; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 38.33 Å2; (13)Index of Refraction: 1.448; (14)Molar Refractivity: 49.296 cm3; (15)Molar Volume: 184.321 cm3; (16)Surface Tension: 31.497 dyne/cm; (17)Enthalpy of Vaporization: 50.945 kJ/mol; (18)Vapour Pressure: 0.007 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Tautomer Count: 2; (21)Exact Mass: 193.086956; (22)MonoIsotopic Mass: 193.086956; (23)Topological Polar Surface Area: 38.3; (24)Heavy Atom Count: 12; (25)Complexity: 143.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC(C)(C)C)NCCCCl
2. InChI:InChI=1/C8H16ClNO2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6H2,1-3H3,(H,10,11)
3. InChIKey:GLGLWGNZBMZWHG-UHFFFAOYAW
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