2-[4-(1H-indol-4-ylmethyl)morpholin-2-yl]ethan-1-amine

• ChemBase ID: 749346
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: N1(Cc2c3c([nH]cc3)ccc2)CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C15H21N3O/c16-6-4-13-11-18(8-9-19-13)10-12-2-1-3-15-14(12)5-7-17-15/h1-3,5,7,13,17H,4,6,8-11,16H2
• InChIKey: UGPBYYPGBIBMOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-indol-4-ylmethyl)morpholin-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(1H-indol-4-ylmethyl)morpholin-2-yl]ethanamine
• Synonyms: 2-[4-(1H-indol-4-ylmethyl)morpholin-2-yl]ethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.64
• LOG S: -0.63
• Polar Surface Area: 54.28 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 2
• LogD (pH = 5.5): -4.3491044
• LogD (pH = 7.4): -2.119215
• Log P: 1.1176472
• Molar Refractivity: 77.2471 cm^3
• Polarizability: 31.484531 Å^3
• Polar Surface Area: 54.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.340807
• H Acceptors: 3