CAS 112914-13-3 2-Aminomethyl-4-(4-fluorobenzyl)morpholine (HCID 10242735)

Substructure search Find similar structures

Basic information

CAS: 112914-13-3
Standard SMILES: NCC1CN(Cc2ccc(F)cc2)CCO1
InChIKey: JHSPPBBJOLKJDH-UHFFFAOYSA-N
Molecular formula: C12H17FN2O
Average molar mass: 224.27 g/mol
Monoisotopic mass: 224.13249138

Names & identifiers

Preferred name: 2-Aminomethyl-4-(4-fluorobenzyl)morpholine
IUPAC: [4-[(4-fluorophenyl)methyl]morpholin-2-yl]methanamine
English name: 4-[(4-Fluorophenyl)methyl]-2-morpholinemethanamine
Molecular formula: C12H17FN2O
Molecular weight: 224.27

Names & synonyms

112914-13-32-Aminomethyl-4-(4-fluorobenzyl)morpholineRefChem:10622472-Aminomethy-4-(4-Fluorobenzyl)Morpholine(4-(4-fluorobenzyl)morpholin-2-yl)methanamine4-[(4-Fluorophenyl)Methyl]-2-Morpholinemethanamine2-(AMINOMETHYL)-4-(4-FLUOROBENZYL)MORPHOLINEMFCD06658145[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methanamine[4-(4-Fluorobenzyl)morpholin-2-yl]methylamine1-{4-[(4-Fluorophenyl)methyl]morpholin-2-yl}methanamine{4-[(4-fluorophenyl)methyl]morpholin-2-yl}methanamine

Show more names

2-Aminomethy-4-(4-fluorobenzvlmoroholine2-Aminoethy-4-(4-Fluorobenzyl)-morpholine4-[(4-Fluorophenyl)methyl]-2-morpholinemethamine2-Aminomethy-4-(4-fluorobenzyl)morpholine, >=98%2-Morpholinemethanamine,4-[(4-fluorophenyl)methyl]-[4-[(4-fluorophenyl)methyl]-2-morpholinyl]methanamine

DS-0450[4-(4-Fluorobenzyl)-2-morpholinyl]methanamine{4-[(4-fluorophenyl)methyl]morpholin-2-yl}methylamine2-Morpholinemethanamine, 4-[(4-fluorophenyl)methyl]-[4-[(4-fluorophenyl)metSCHEMBL1502307DTXSID00437216JHSPPBBJOLKJDH-UHFFFAOYSA-N

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 38.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 207

Physicochemical properties

Boiling point: 317.4 · 317.4±27.0 °C(Predicted)
Density: 1.145 · 1.145±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
pka: 9.37 · 9.37±0.29(Predicted)
form: Oil
color: Pale Yellow to Light Yellow
InChI: InChI=1S/C12H17FN2O/c13-11-3-1-10(2-4-11)8-15-5-6-16-12(7-14)9-15/h1-4,12H,5-9,14H2
InChIKey: JHSPPBBJOLKJDH-UHFFFAOYSA-N
SMILES: N1(CC2=CC=C(F)C=C2)CCOC(CN)C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
HS Code: 2934999090 · 2934999090

Safety & regulation

Safety data

hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313