[2-(1-benzothiophen-2-yl)phenyl]methanamine

• ChemBase ID: 506932
• Molecular Formular: C15H13NS
• Molecular Mass: 239.33542
• Monoisotopic Mass: 239.07687042
• SMILES: c1(sc2c(c1)cccc2)c1c(CN)cccc1
• Canonical SMILES: NCc1ccccc1c1cc2c(s1)cccc2
• InChI: InChI=1S/C15H13NS/c16-10-12-6-1-3-7-13(12)15-9-11-5-2-4-8-14(11)17-15/h1-9H,10,16H2
• InChIKey: BPMYZKPJQXBELD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1-benzothiophen-2-yl)phenyl]methanamine
• IUPAC Traditional name: [2-(1-benzothiophen-2-yl)phenyl]methanamine
• Synonyms: 1-[2-(1-benzothien-2-yl)phenyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.61923414
• LogD (pH = 7.4): 1.44974
• Log P: 3.6189704
• Molar Refractivity: 72.7918 cm^3
• Polarizability: 31.02091 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 5.16
• LOG S: -4.34
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2